/6H2O/6Agua-BF3/basicity/water CONF59

Title:	/6H2O/6Agua-BF3/basicity/water CONF59_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498304
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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]

23
/6H2O/6Agua-BF3/basicity/water CONF59_orca
B	0.216912	-0.242864	-0.702514
F	-1.111612	-0.439549	-1.189691
F	0.404070	1.111579	-0.425270
F	0.367417	-0.999224	0.458360
O	1.175603	-0.611557	-1.743613
H	-2.394382	0.256425	-0.463566
H	2.511034	-0.475256	-1.430467
H	2.969739	-1.196898	1.561065
H	-1.862844	2.942977	1.616573
H	-3.794616	-1.383542	1.887845
O	3.549857	-0.368241	-1.185852
H	3.775530	0.569733	-1.269912
O	-3.093408	0.799142	-0.017546
H	-2.630917	1.676407	0.278665
H	3.689139	-0.633630	-0.189957
H	-3.430783	0.286858	0.813653
O	-1.875556	2.900326	0.652855
H	-0.968942	2.678112	0.398603
O	3.854951	-1.045576	1.206088
H	4.284295	-1.908781	1.220276
O	-3.953228	-0.441332	2.011051
H	-4.913522	-0.341491	2.001611
H	1.042790	-1.502334	-2.092257

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.395137
B1	O5	1.462501
B1	F4	1.393686
B1	F2	1.428637
O5	H23	0.965751
H6	O13	0.991016
H7	O11	1.072587
H8	O19	0.965664
H9	O17	0.964745
H10	O21	0.963378
O11	H15	1.040018
O11	H12	0.968395
O13	H16	1.033029
O13	H14	1.035004
O17	H18	0.967457
O19	H20	0.964189
O21	H22	0.965516

Solvation input


CPCM Dielectric	-0.14549750Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16395610	Eh
Nuclear Repulsion	653.61726300	Eh
Electronic Energy	-1435.78121911	Eh
One Electron Energy	-2372.89613411	Eh
Two Electron Energy	937.11491500	Eh
Potential Energy	-1559.39492290	Eh
Kinetic Energy	777.23096680	Eh
Virial Ratio	2.00634688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91083	1.00938	0.09854
y	0.82721	-2.12953	-1.30232
z	6.19672	-4.25054	1.94617
μ [Debye]			5.95743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1639561	Eh
Dispersion correction	-0.00747144	Eh
Final Single Point Energy	-782.10100634	Eh
CPCM Dielectric	-0.1454975	Eh
Nuclear Repulsion	653.617263	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF59_orca
B	0.214602	-0.242082	-0.705665
F	-1.111546	-0.433064	-1.201635
F	0.412029	1.110573	-0.429632
F	0.349753	-0.995386	0.458216
O	1.177016	-0.619822	-1.739265
H	-2.398707	0.262665	-0.469036
H	2.514802	-0.474806	-1.430920
H	2.972277	-1.192999	1.562294
H	-1.859790	2.947489	1.620899
H	-3.789850	-1.382860	1.888341
O	3.554210	-0.367017	-1.188473
H	3.780698	0.571832	-1.270378
O	-3.097568	0.800762	-0.019912
H	-2.632353	1.673094	0.290032
H	3.695099	-0.638736	-0.193990
H	-3.435487	0.278282	0.804831
O	-1.881199	2.899753	0.657355
H	-0.974005	2.688590	0.400413
O	3.857136	-1.045242	1.205756
H	4.281312	-1.911762	1.223914
O	-3.948983	-0.438910	2.006515
H	-4.909552	-0.347132	2.009263
H	1.041572	-1.511925	-2.082927

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.394578
B1	O5	1.461936
B1	F4	1.392965
B1	F2	1.428681
O5	H23	0.965555
H6	O13	0.989782
H7	O11	1.072739
H8	O19	0.965364
H9	O17	0.964963
H10	O21	0.964536
O11	H15	1.040518
O11	H12	0.969249
O13	H16	1.033139
O13	H14	1.036076
O17	H18	0.966235
O19	H20	0.964941
O21	H22	0.964947

Solvation input


CPCM Dielectric	-0.14567895Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16397472	Eh
Nuclear Repulsion	653.37858858	Eh
Electronic Energy	-1435.54256330	Eh
One Electron Energy	-2372.46273457	Eh
Two Electron Energy	936.92017127	Eh
Potential Energy	-1559.40017444	Eh
Kinetic Energy	777.23619972	Eh
Virial Ratio	2.00634013

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88329	0.98967	0.10638
y	0.80524	-2.10944	-1.30420
z	6.25057	-4.26647	1.98409
μ [Debye]			6.04119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16397472	Eh
Dispersion correction	-0.00746158	Eh
Final Single Point Energy	-782.10120764	Eh
CPCM Dielectric	-0.14567895	Eh
Nuclear Repulsion	653.37858858	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF59_orca
B	0.207410	-0.240417	-0.714486
F	-1.112110	-0.415719	-1.234804
F	0.425904	1.108864	-0.442116
F	0.301950	-0.986755	0.457674
O	1.181356	-0.641550	-1.727810
H	-2.408825	0.272887	-0.474265
H	2.523723	-0.478368	-1.429598
H	2.981013	-1.182011	1.566400
H	-1.855748	2.946266	1.635639
H	-3.774868	-1.386194	1.881331
O	3.563155	-0.366374	-1.191609
H	3.791030	0.573051	-1.276044
O	-3.108097	0.805509	-0.024410
H	-2.644531	1.681696	0.284411
H	3.701912	-0.640287	-0.197222
H	-3.435949	0.282204	0.805616
O	-1.892364	2.897423	0.672094
H	-0.983533	2.708088	0.408380
O	3.865562	-1.044777	1.205331
H	4.275183	-1.919550	1.228396
O	-3.935515	-0.440565	1.996962
H	-4.897140	-0.364257	2.024033
H	1.041773	-1.537817	-2.057923

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.461610
B1	F3	1.393730
B1	F4	1.392809
B1	F2	1.429194
O5	H23	0.965273
H6	O13	0.987440
H7	O11	1.072194
H8	O19	0.965210
H9	O17	0.965477
H10	O21	0.966122
O11	H15	1.040715
O11	H12	0.970348
O13	H16	1.034543
O13	H14	1.038252
O17	H18	0.965073
O19	H20	0.966203
O21	H22	0.965028

Solvation input


CPCM Dielectric	-0.14600128Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16361744	Eh
Nuclear Repulsion	652.72274330	Eh
Electronic Energy	-1434.88636074	Eh
One Electron Energy	-2371.23425154	Eh
Two Electron Energy	936.34789080	Eh
Potential Energy	-1559.39601658	Eh
Kinetic Energy	777.23239913	Eh
Virial Ratio	2.00634459

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79522	0.92274	0.12752
y	0.76787	-2.05200	-1.28413
z	6.38273	-4.32566	2.05707
μ [Debye]			6.17232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16361744	Eh
Dispersion correction	-0.00744084	Eh
Final Single Point Energy	-782.10126871	Eh
CPCM Dielectric	-0.14600128	Eh
Nuclear Repulsion	652.7227433	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF59_orca
B	0.203239	-0.239220	-0.717775
F	-1.112956	-0.409209	-1.248411
F	0.424788	1.110159	-0.449289
F	0.283749	-0.981641	0.458653
O	1.182701	-0.650482	-1.722152
H	-2.417431	0.282148	-0.486162
H	2.525418	-0.484538	-1.424547
H	2.983425	-1.177695	1.566639
H	-1.857888	2.946710	1.640071
H	-3.765490	-1.388246	1.877365
O	3.564356	-0.367597	-1.191402
H	3.789487	0.571725	-1.278801
O	-3.110676	0.812578	-0.024507
H	-2.639697	1.680887	0.296391
H	3.705536	-0.638259	-0.197047
H	-3.438563	0.278269	0.800761
O	-1.894765	2.899584	0.676681
H	-0.985606	2.711730	0.411768
O	3.868579	-1.044057	1.205018
H	4.274138	-1.920302	1.227759
O	-3.926805	-0.443375	1.994267
H	-4.888512	-0.368331	2.025952
H	1.044180	-1.549464	-2.045263

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.461935
B1	F3	1.393554
B1	F4	1.393432
B1	F2	1.429280
O5	H23	0.965276
H6	O13	0.987456
H7	O11	1.071179
H8	O19	0.965467
H9	O17	0.965247
H10	O21	0.965645
O11	H15	1.040159
O11	H12	0.969870
O13	H14	1.038632
O13	H16	1.036370
O17	H18	0.965421
O19	H20	0.965816
O21	H22	0.965151

Solvation input


CPCM Dielectric	-0.14640006Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16352902	Eh
Nuclear Repulsion	652.55773068	Eh
Electronic Energy	-1434.72125970	Eh
One Electron Energy	-2370.91641598	Eh
Two Electron Energy	936.19515628	Eh
Potential Energy	-1559.39493473	Eh
Kinetic Energy	777.23140571	Eh
Virial Ratio	2.00634576

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74614	0.88270	0.13656
y	0.73472	-2.02959	-1.29487
z	6.43219	-4.35203	2.08017
μ [Debye]			6.23773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16352902	Eh
Dispersion correction	-0.00743691	Eh
Final Single Point Energy	-782.10130619	Eh
CPCM Dielectric	-0.14640006	Eh
Nuclear Repulsion	652.55773068	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF59_orca
B	0.186825	-0.234469	-0.730409
F	-1.116922	-0.384478	-1.298488
F	0.425411	1.115119	-0.479611
F	0.216373	-0.958644	0.463472
O	1.185987	-0.686944	-1.700242
H	-2.443372	0.310845	-0.517208
H	2.530936	-0.501864	-1.411113
H	2.992676	-1.157262	1.570228
H	-1.862712	2.936589	1.662920
H	-3.728401	-1.397225	1.855238
O	3.568276	-0.371546	-1.191714
H	3.785270	0.567937	-1.286801
O	-3.121324	0.834151	-0.026240
H	-2.636583	1.690166	0.312715
H	3.719120	-0.635521	-0.198196
H	-3.440308	0.277239	0.794452
O	-1.903266	2.903800	0.699394
H	-0.992992	2.729083	0.425047
O	3.879348	-1.041254	1.204218
H	4.267018	-1.924973	1.225853
O	-3.894817	-0.455499	1.982720
H	-4.856674	-0.386841	2.034257
H	1.050995	-1.596935	-1.994553

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.464116
B1	F3	1.393273
B1	F4	1.396658
B1	F2	1.430025
O5	H23	0.965881
H6	O13	0.987177
H7	O11	1.068266
H8	O19	0.966234
H9	O17	0.964936
H10	O21	0.964777
O11	H15	1.038997
O11	H12	0.968894
O13	H14	1.040493
O13	H16	1.041843
O17	H18	0.966639
O19	H20	0.965254
O21	H22	0.965681

Solvation input


CPCM Dielectric	-0.14745416Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16296217	Eh
Nuclear Repulsion	651.85034131	Eh
Electronic Energy	-1434.01330348	Eh
One Electron Energy	-2369.55743318	Eh
Two Electron Energy	935.54412970	Eh
Potential Energy	-1559.37128500	Eh
Kinetic Energy	777.20832283	Eh
Virial Ratio	2.00637492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56718	0.73665	0.16947
y	0.61919	-1.93277	-1.31358
z	6.61755	-4.45666	2.16089
μ [Debye]			6.44216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16296217	Eh
Dispersion correction	-0.00742228	Eh
Final Single Point Energy	-782.10125117	Eh
CPCM Dielectric	-0.14745416	Eh
Nuclear Repulsion	651.85034131	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF59_orca
B	0.189120	-0.233983	-0.727646
F	-1.116729	-0.392805	-1.283865
F	0.421969	1.117402	-0.481101
F	0.237070	-0.954396	0.465549
O	1.182078	-0.682873	-1.703430
H	-2.439554	0.307405	-0.511050
H	2.525970	-0.499487	-1.413985
H	2.990829	-1.160376	1.570154
H	-1.864390	2.931967	1.661813
H	-3.729707	-1.397649	1.850110
O	3.563152	-0.372417	-1.190576
H	3.780867	0.566870	-1.285960
O	-3.119039	0.832739	-0.025529
H	-2.638554	1.694066	0.302421
H	3.712810	-0.634529	-0.196098
H	-3.436175	0.283435	0.799166
O	-1.898469	2.903575	0.697914
H	-0.989097	2.722085	0.426394
O	3.876841	-1.041636	1.204692
H	4.268419	-1.923233	1.222994
O	-3.897276	-0.456988	1.983244
H	-4.858502	-0.384280	2.026907
H	1.049274	-1.593426	-1.996168

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.462745
B1	F3	1.393286
B1	F4	1.394636
B1	F2	1.428232
O5	H23	0.965629
H6	O13	0.986614
H7	O11	1.068553
H8	O19	0.965753
H9	O17	0.964919
H10	O21	0.964701
O11	H15	1.039272
O11	H12	0.968895
O13	H14	1.039375
O13	H16	1.040400
O17	H18	0.966240
O19	H20	0.964822
O21	H22	0.964960

Solvation input


CPCM Dielectric	-0.14725103Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16323458	Eh
Nuclear Repulsion	652.31540009	Eh
Electronic Energy	-1434.47863467	Eh
One Electron Energy	-2370.45112973	Eh
Two Electron Energy	935.97249506	Eh
Potential Energy	-1559.39059410	Eh
Kinetic Energy	777.22735952	Eh
Virial Ratio	2.00635062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60869	0.76136	0.15268
y	0.62359	-1.93933	-1.31574
z	6.57268	-4.43750	2.13518
μ [Debye]			6.38667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16323458	Eh
Dispersion correction	-0.00743214	Eh
Final Single Point Energy	-782.10133619	Eh
CPCM Dielectric	-0.14725103	Eh
Nuclear Repulsion	652.31540009	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF59_orca
B	0.184080	-0.231621	-0.730833
F	-1.119263	-0.390881	-1.288941
F	0.422259	1.121804	-0.499329
F	0.227787	-0.936541	0.471599
O	1.178081	-0.697025	-1.697703
H	-2.445573	0.317263	-0.516714
H	2.521729	-0.505484	-1.411684
H	2.995389	-1.152362	1.573690
H	-1.865341	2.923901	1.672265
H	-3.713718	-1.402395	1.832536
O	3.558564	-0.374225	-1.189731
H	3.771867	0.565964	-1.288492
O	-3.121837	0.840844	-0.027281
H	-2.640743	1.702478	0.299250
H	3.710847	-0.632509	-0.194336
H	-3.432833	0.288809	0.798043
O	-1.895965	2.904830	0.707780
H	-0.986810	2.724090	0.435784
O	3.880687	-1.040339	1.204927
H	4.266307	-1.924816	1.219070
O	-3.885765	-0.463719	1.975243
H	-4.847068	-0.393137	2.024196
H	1.048115	-1.613424	-1.973391

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.462695
B1	F3	1.393586
B1	F4	1.394513
B1	F2	1.426727
O5	H23	0.965755
H6	O13	0.985401
H7	O11	1.068419
H8	O19	0.965551
H9	O17	0.965159
H10	O21	0.964924
O11	H15	1.039573
O11	H12	0.969127
O13	H14	1.039465
O13	H16	1.040491
O17	H18	0.966029
O19	H20	0.964988
O21	H22	0.965133

Solvation input


CPCM Dielectric	-0.14749264Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16318476	Eh
Nuclear Repulsion	652.42956696	Eh
Electronic Energy	-1434.59275172	Eh
One Electron Energy	-2370.67720804	Eh
Two Electron Energy	936.08445633	Eh
Potential Energy	-1559.39547116	Eh
Kinetic Energy	777.23228640	Eh
Virial Ratio	2.00634418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57684	0.72244	0.14560
y	0.57190	-1.90113	-1.32922
z	6.61563	-4.46285	2.15278
μ [Debye]			6.44158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16318476	Eh
Dispersion correction	-0.00743486	Eh
Final Single Point Energy	-782.101348	Eh
CPCM Dielectric	-0.14749264	Eh
Nuclear Repulsion	652.42956696	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF59_orca
B	0.184080	-0.231621	-0.730833
F	-1.119263	-0.390881	-1.288941
F	0.422259	1.121804	-0.499329
F	0.227787	-0.936541	0.471599
O	1.178081	-0.697025	-1.697703
H	-2.445573	0.317263	-0.516714
H	2.521729	-0.505484	-1.411684
H	2.995389	-1.152362	1.573690
H	-1.865341	2.923901	1.672265
H	-3.713718	-1.402395	1.832536
O	3.558564	-0.374225	-1.189731
H	3.771867	0.565964	-1.288492
O	-3.121837	0.840844	-0.027281
H	-2.640743	1.702478	0.299250
H	3.710847	-0.632509	-0.194336
H	-3.432833	0.288809	0.798043
O	-1.895965	2.904830	0.707780
H	-0.986810	2.724090	0.435784
O	3.880687	-1.040339	1.204927
H	4.266307	-1.924816	1.219070
O	-3.885765	-0.463719	1.975243
H	-4.847068	-0.393137	2.024196
H	1.048115	-1.613424	-1.973391

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.462695
B1	F3	1.393586
B1	F4	1.394513
B1	F2	1.426727
O5	H23	0.965755
H6	O13	0.985401
H7	O11	1.068419
H8	O19	0.965551
H9	O17	0.965159
H10	O21	0.964924
O11	H15	1.039573
O11	H12	0.969127
O13	H14	1.039465
O13	H16	1.040491
O17	H18	0.966029
O19	H20	0.964988
O21	H22	0.965133

Solvation input


CPCM Dielectric	-0.14749267Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16320071	Eh
Nuclear Repulsion	652.42956696	Eh
Electronic Energy	-1434.59276767	Eh
One Electron Energy	-2370.67854114	Eh
Two Electron Energy	936.08577347	Eh
Potential Energy	-1559.39655346	Eh
Kinetic Energy	777.23335275	Eh
Virial Ratio	2.00634282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57684	0.72254	0.14571
y	0.57190	-1.90110	-1.32920
z	6.61563	-4.46273	2.15290
μ [Debye]			6.44183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16320071	Eh
Dispersion correction	-0.00743486	Eh
Final Single Point Energy	-782.10136395	Eh
CPCM Dielectric	-0.14749267	Eh
Nuclear Repulsion	652.42956696	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