/5H2O/5H2O-solo/water CONF23

Title:	/5H2O/5H2O-solo/water CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495431
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF23_orca
O	0.922681	1.893245	0.248898
H	1.134391	2.707386	-0.224998
H	1.256297	1.168445	-0.330680
H	-0.763931	1.622195	0.220281
O	0.167621	-2.193133	-0.554307
H	0.767770	-2.833835	-0.159609
O	1.737013	-0.131156	-1.355533
H	1.177344	-0.893248	-1.078285
H	-0.314828	-1.799548	0.208211
H	1.381923	0.128845	-2.210840
O	-1.711901	1.349973	0.243279
H	-1.899073	1.063633	-0.657346
O	-1.129322	-1.003434	1.528903
H	-0.386907	-0.736644	2.080762
H	-1.412589	-0.172273	1.087323

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.965518
O1	H3	0.986177
H4	O11	0.986550
O5	H6	0.962530
O5	H9	0.984429
O7	H10	0.961894
O7	H8	0.985332
O11	H12	0.963405
O13	H15	0.982884
O13	H14	0.962759

Solvation input


CPCM Dielectric	-0.05244062Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42630260	Eh
Nuclear Repulsion	210.24907888	Eh
Electronic Energy	-591.67538149	Eh
One Electron Energy	-944.09740389	Eh
Two Electron Energy	352.42202240	Eh
Potential Energy	-760.49260991	Eh
Kinetic Energy	379.06630731	Eh
Virial Ratio	2.00622581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80590	0.03209	0.83800
y	0.35289	-0.01690	0.33599
z	-1.07180	-0.01692	-1.08872
μ [Debye]			3.59504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.4263026	Eh
Dispersion correction	-0.00429684	Eh
Final Single Point Energy	-381.39475004	Eh
CPCM Dielectric	-0.05244062	Eh
Nuclear Repulsion	210.24907888	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF23_orca
O	0.929471	1.894984	0.250991
H	1.123243	2.705038	-0.231275
H	1.255084	1.170245	-0.332656
H	-0.760777	1.620262	0.222027
O	0.168192	-2.191533	-0.554553
H	0.767970	-2.830768	-0.157971
O	1.735728	-0.130009	-1.354169
H	1.175968	-0.892438	-1.077568
H	-0.315344	-1.797783	0.206853
H	1.386451	0.125195	-2.213520
O	-1.708519	1.347135	0.245306
H	-1.896751	1.063433	-0.654832
O	-1.130980	-1.003760	1.521512
H	-0.393571	-0.745005	2.083614
H	-1.409669	-0.164542	1.092323

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.962453
O1	H3	0.985857
H4	O11	0.986588
O5	H6	0.962098
O5	H9	0.984167
O7	H10	0.962085
O7	H8	0.985463
O11	H12	0.962375
O13	H15	0.982933
O13	H14	0.962645

Solvation input


CPCM Dielectric	-0.05243333Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42636887	Eh
Nuclear Repulsion	210.38543317	Eh
Electronic Energy	-591.81180205	Eh
One Electron Energy	-944.36489402	Eh
Two Electron Energy	352.55309197	Eh
Potential Energy	-760.50266340	Eh
Kinetic Energy	379.07629452	Eh
Virial Ratio	2.00619948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78643	0.02711	0.81354
y	0.34959	-0.01506	0.33454
z	-1.06640	-0.01755	-1.08395
μ [Debye]			3.54825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42636887	Eh
Dispersion correction	-0.00429975	Eh
Final Single Point Energy	-381.39477756	Eh
CPCM Dielectric	-0.05243333	Eh
Nuclear Repulsion	210.38543317	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF23_orca
O	0.940576	1.900283	0.251724
H	1.103912	2.702465	-0.251761
H	1.258552	1.170779	-0.330041
H	-0.753916	1.618158	0.231192
O	0.169093	-2.187526	-0.553729
H	0.769187	-2.823381	-0.152915
O	1.733459	-0.128087	-1.352253
H	1.173003	-0.890817	-1.076380
H	-0.318424	-1.793185	0.205421
H	1.393985	0.119372	-2.218041
O	-1.700490	1.342778	0.256254
H	-1.892421	1.065052	-0.644290
O	-1.137195	-1.007574	1.513118
H	-0.407020	-0.752726	2.086221
H	-1.405796	-0.165122	1.081629

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.961078
O1	H3	0.985766
H4	O11	0.986136
O5	H6	0.961809
O5	H9	0.984625
O7	H10	0.962324
O7	H8	0.985887
O11	H12	0.961743
O13	H15	0.983898
O13	H14	0.962575

Solvation input


CPCM Dielectric	-0.05258750Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42651444	Eh
Nuclear Repulsion	210.56470080	Eh
Electronic Energy	-591.99121524	Eh
One Electron Energy	-944.71324805	Eh
Two Electron Energy	352.72203281	Eh
Potential Energy	-760.51045188	Eh
Kinetic Energy	379.08393744	Eh
Virial Ratio	2.00617957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75759	0.01852	0.77612
y	0.34198	-0.00957	0.33240
z	-1.08140	-0.01857	-1.09996
μ [Debye]			3.52456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42651444	Eh
Dispersion correction	-0.00430632	Eh
Final Single Point Energy	-381.39481999	Eh
CPCM Dielectric	-0.0525875	Eh
Nuclear Repulsion	210.5647008	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF23_orca
O	0.949818	1.906485	0.247116
H	1.084786	2.705176	-0.273950
H	1.264248	1.174509	-0.334043
H	-0.745835	1.615665	0.242143
O	0.169736	-2.184435	-0.554046
H	0.771458	-2.817573	-0.150772
O	1.734474	-0.129011	-1.349362
H	1.171360	-0.890365	-1.073898
H	-0.320889	-1.790352	0.204424
H	1.400824	0.116026	-2.217796
O	-1.691778	1.339113	0.266365
H	-1.885541	1.068319	-0.636506
O	-1.145224	-1.013239	1.504448
H	-0.420973	-0.767096	2.089272
H	-1.409945	-0.162733	1.082840

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.963137
O1	H3	0.986104
H4	O11	0.985838
O5	H6	0.962062
O5	H9	0.985541
O7	H10	0.962051
O7	H8	0.986224
O11	H12	0.962315
O13	H15	0.985490
O13	H14	0.962884

Solvation input


CPCM Dielectric	-0.05269536Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42664357	Eh
Nuclear Repulsion	210.64748609	Eh
Electronic Energy	-592.07412966	Eh
One Electron Energy	-944.88773946	Eh
Two Electron Energy	352.81360981	Eh
Potential Energy	-760.50732478	Eh
Kinetic Energy	379.08068121	Eh
Virial Ratio	2.00618856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72868	0.01156	0.74024
y	0.34439	-0.00563	0.33876
z	-1.07984	-0.01795	-1.09779
μ [Debye]			3.47388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42664357	Eh
Dispersion correction	-0.00430772	Eh
Final Single Point Energy	-381.39484502	Eh
CPCM Dielectric	-0.05269536	Eh
Nuclear Repulsion	210.64748609	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF23_orca
O	0.962210	1.922675	0.232408
H	1.061358	2.712691	-0.314021
H	1.274202	1.183468	-0.342073
H	-0.731622	1.612821	0.257447
O	0.171149	-2.179064	-0.554066
H	0.774933	-2.808624	-0.147461
O	1.737384	-0.129682	-1.343759
H	1.170395	-0.888931	-1.068304
H	-0.326454	-1.787481	0.203109
H	1.412308	0.111125	-2.216302
O	-1.676768	1.334734	0.285519
H	-1.877296	1.075068	-0.620089
O	-1.162255	-1.026689	1.492908
H	-0.448787	-0.797437	2.098926
H	-1.414212	-0.164152	1.082158

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.965681
O1	H3	0.986810
H4	O11	0.985607
O5	H6	0.962408
O5	H9	0.987046
O7	H10	0.961766
O7	H8	0.986819
O11	H12	0.963205
O13	H15	0.988012
O13	H14	0.963769

Solvation input


CPCM Dielectric	-0.05285593Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42680169	Eh
Nuclear Repulsion	210.65919768	Eh
Electronic Energy	-592.08599937	Eh
One Electron Energy	-944.92416490	Eh
Two Electron Energy	352.83816553	Eh
Potential Energy	-760.49805357	Eh
Kinetic Energy	379.07125188	Eh
Virial Ratio	2.00621400

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69201	0.00242	0.69443
y	0.33677	-0.00001	0.33676
z	-1.07594	-0.01653	-1.09247
μ [Debye]			3.39986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42680169	Eh
Dispersion correction	-0.00430434	Eh
Final Single Point Energy	-381.39487073	Eh
CPCM Dielectric	-0.05285593	Eh
Nuclear Repulsion	210.65919768	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF23_orca
O	0.955955	1.921043	0.229827
H	1.073635	2.713616	-0.303774
H	1.272028	1.183895	-0.344761
H	-0.735004	1.614729	0.253771
O	0.170907	-2.179891	-0.553592
H	0.774135	-2.811129	-0.148862
O	1.738620	-0.130095	-1.344567
H	1.171930	-0.889157	-1.068416
H	-0.325630	-1.789244	0.204403
H	1.410132	0.112728	-2.215145
O	-1.680159	1.336084	0.282779
H	-1.880063	1.073868	-0.622072
O	-1.160573	-1.025919	1.497576
H	-0.443467	-0.792744	2.096221
H	-1.415906	-0.167265	1.082985

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.962679
O1	H3	0.986631
H4	O11	0.985800
O5	H6	0.962368
O5	H9	0.986768
O7	H10	0.961651
O7	H8	0.986698
O11	H12	0.963055
O13	H15	0.987100
O13	H14	0.962802

Solvation input


CPCM Dielectric	-0.05269410Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42676958	Eh
Nuclear Repulsion	210.62196133	Eh
Electronic Energy	-592.04873091	Eh
One Electron Energy	-944.84447583	Eh
Two Electron Energy	352.79574492	Eh
Potential Energy	-760.50474473	Eh
Kinetic Energy	379.07797515	Eh
Virial Ratio	2.00619607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70941	0.00739	0.71680
y	0.33865	-0.00191	0.33674
z	-1.07349	-0.01662	-1.09011
μ [Debye]			3.42487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42676958	Eh
Dispersion correction	-0.00430187	Eh
Final Single Point Energy	-381.39488784	Eh
CPCM Dielectric	-0.0526941	Eh
Nuclear Repulsion	210.62196133	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF23_orca
O	0.958450	1.933820	0.213924
H	1.068735	2.720644	-0.327339
H	1.276313	1.191695	-0.353669
H	-0.726561	1.615501	0.260468
O	0.172194	-2.176952	-0.553176
H	0.775595	-2.807402	-0.147420
O	1.743050	-0.130339	-1.340061
H	1.173200	-0.887436	-1.063959
H	-0.330020	-1.790202	0.203755
H	1.419330	0.110443	-2.212982
O	-1.671414	1.335290	0.296066
H	-1.878078	1.079535	-0.609237
O	-1.172989	-1.036977	1.493972
H	-0.461208	-0.813847	2.102040
H	-1.420037	-0.173229	1.084103

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.961364
O1	H3	0.986888
H4	O11	0.986171
O5	H6	0.962392
O5	H9	0.987289
O7	H10	0.961645
O7	H8	0.986994
O11	H12	0.963169
O13	H15	0.987464
O13	H14	0.962375

Solvation input


CPCM Dielectric	-0.05266539Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42683347	Eh
Nuclear Repulsion	210.54711945	Eh
Electronic Energy	-591.97395292	Eh
One Electron Energy	-944.69909120	Eh
Two Electron Energy	352.72513828	Eh
Potential Energy	-760.50545326	Eh
Kinetic Energy	379.07861979	Eh
Virial Ratio	2.00619453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69809	0.00696	0.70505
y	0.32963	-0.00010	0.32953
z	-1.07016	-0.01630	-1.08646
μ [Debye]			3.39697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42683347	Eh
Dispersion correction	-0.00429455	Eh
Final Single Point Energy	-381.39492032	Eh
CPCM Dielectric	-0.05266539	Eh
Nuclear Repulsion	210.54711945	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF23_orca
O	0.959222	1.940042	0.208212
H	1.067839	2.724589	-0.337929
H	1.275690	1.194973	-0.356085
H	-0.723033	1.617078	0.260430
O	0.172008	-2.176153	-0.553435
H	0.773106	-2.809270	-0.149186
O	1.746121	-0.128830	-1.338267
H	1.177612	-0.886507	-1.061233
H	-0.330867	-1.791855	0.203437
H	1.421865	0.109812	-2.211919
O	-1.668839	1.338315	0.299668
H	-1.877737	1.080829	-0.603707
O	-1.178770	-1.042001	1.495794
H	-0.467949	-0.822216	2.105975
H	-1.419702	-0.178252	1.084775

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.962072
O1	H3	0.986768
H4	O11	0.986812
O5	H6	0.962067
O5	H9	0.986622
O7	H10	0.961956
O7	H8	0.986927
O11	H12	0.962301
O13	H15	0.986432
O13	H14	0.962233

Solvation input


CPCM Dielectric	-0.05278297Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42682660	Eh
Nuclear Repulsion	210.40310219	Eh
Electronic Energy	-591.82992878	Eh
One Electron Energy	-944.40686172	Eh
Two Electron Energy	352.57693294	Eh
Potential Energy	-760.50658514	Eh
Kinetic Energy	379.07975854	Eh
Virial Ratio	2.00619149

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69697	0.00997	0.70694
y	0.31333	-0.00218	0.31115
z	-1.07323	-0.01636	-1.08960
μ [Debye]			3.39481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.4268266	Eh
Dispersion correction	-0.00428879	Eh
Final Single Point Energy	-381.39495395	Eh
CPCM Dielectric	-0.05278297	Eh
Nuclear Repulsion	210.40310219	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF23_orca
O	0.958857	1.950251	0.195218
H	1.067826	2.732583	-0.353568
H	1.276960	1.202914	-0.364428
H	-0.718881	1.621816	0.263994
O	0.171945	-2.179293	-0.554075
H	0.773951	-2.808465	-0.145494
O	1.750690	-0.129098	-1.334760
H	1.177060	-0.883944	-1.061294
H	-0.335980	-1.795568	0.198494
H	1.432961	0.109522	-2.211449
O	-1.664164	1.339318	0.306430
H	-1.875849	1.087995	-0.597443
O	-1.187299	-1.052441	1.497825
H	-0.480238	-0.839206	2.115229
H	-1.421261	-0.185811	1.091926

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.961813
O1	H3	0.986360
H4	O11	0.987505
O5	H6	0.961877
O5	H9	0.985694
O7	H10	0.962536
O7	H8	0.986726
O11	H12	0.961749
O13	H15	0.985160
O13	H14	0.962597

Solvation input


CPCM Dielectric	-0.05275354Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42676117	Eh
Nuclear Repulsion	210.14661021	Eh
Electronic Energy	-591.57337138	Eh
One Electron Energy	-943.90198822	Eh
Two Electron Energy	352.32861684	Eh
Potential Energy	-760.50802241	Eh
Kinetic Energy	379.08126124	Eh
Virial Ratio	2.00618733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69626	0.01627	0.71253
y	0.31993	-0.00495	0.31497
z	-1.06984	-0.01633	-1.08617
μ [Debye]			3.39754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42676117	Eh
Dispersion correction	-0.00427574	Eh
Final Single Point Energy	-381.39495902	Eh
CPCM Dielectric	-0.05275354	Eh
Nuclear Repulsion	210.14661021	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF23_orca
O	0.958857	1.950251	0.195218
H	1.067826	2.732583	-0.353568
H	1.276960	1.202914	-0.364428
H	-0.718881	1.621816	0.263994
O	0.171945	-2.179293	-0.554075
H	0.773951	-2.808465	-0.145494
O	1.750690	-0.129098	-1.334760
H	1.177060	-0.883944	-1.061294
H	-0.335980	-1.795568	0.198494
H	1.432961	0.109522	-2.211449
O	-1.664164	1.339318	0.306430
H	-1.875849	1.087995	-0.597443
O	-1.187299	-1.052441	1.497825
H	-0.480238	-0.839206	2.115229
H	-1.421261	-0.185811	1.091926

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.961813
O1	H3	0.986360
H4	O11	0.987505
O5	H6	0.961877
O5	H9	0.985694
O7	H10	0.962536
O7	H8	0.986726
O11	H12	0.961749
O13	H15	0.985160
O13	H14	0.962597

Solvation input


CPCM Dielectric	-0.05275368Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42675388	Eh
Nuclear Repulsion	210.14661021	Eh
Electronic Energy	-591.57336409	Eh
One Electron Energy	-943.90141219	Eh
Two Electron Energy	352.32804810	Eh
Potential Energy	-760.50737530	Eh
Kinetic Energy	379.08062143	Eh
Virial Ratio	2.00618901

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69626	0.01645	0.71271
y	0.31993	-0.00502	0.31490
z	-1.06984	-0.01631	-1.08615
μ [Debye]			3.39769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42675388	Eh
Dispersion correction	-0.00427574	Eh
Final Single Point Energy	-381.39495172	Eh
CPCM Dielectric	-0.05275368	Eh
Nuclear Repulsion	210.14661021	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances