/9H2O/9Agua-BF3/water CONF119

Title:	/9H2O/9Agua-BF3/water CONF119_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497942
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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]

31
/9H2O/9Agua-BF3/water CONF119_orca
B	-0.069102	-1.796832	-0.834952
F	0.264836	-2.862070	-1.662668
F	-1.195926	-2.102996	-0.079376
F	1.020512	-1.519805	0.007698
O	-0.376213	-0.613729	-1.683459
H	-1.046772	0.157185	-1.296224
H	0.454088	-0.162998	-2.072255
H	-1.918599	1.993860	2.260897
H	2.467799	3.128533	-0.691636
H	1.052771	-0.558445	3.173742
O	1.722514	0.543042	-2.578324
H	1.806960	1.305904	-1.958106
O	-1.876921	1.132717	-0.891220
H	-1.501387	1.982465	-1.242315
H	2.458245	-0.040233	-2.361070
H	-1.806031	1.198989	0.092216
O	1.693411	2.569198	-0.809884
H	1.546340	2.106300	0.051829
O	-1.501960	1.282877	1.763355
H	-1.726995	0.437343	2.230804
O	0.744063	-1.417644	3.483475
H	1.011451	-2.022586	2.783531
O	-0.727036	3.370542	-1.809373
H	0.168350	3.198272	-1.451196
H	-0.635025	3.233057	-2.757859
O	-1.922662	-1.073899	2.926368
H	-0.991836	-1.249126	3.183631
H	-2.060035	-1.628241	2.151880
O	1.215800	1.148072	1.418773
H	1.275546	0.274946	1.011780
H	0.256226	1.261500	1.589591

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.390814
B1	O5	1.487956
B1	F4	1.405013
B1	F2	1.389734
O5	H6	1.092661
O5	H7	1.021626
H8	O19	0.962618
H9	O17	0.962556
H10	O21	0.964084
O11	H12	0.986793
O11	H15	0.963696
O13	H16	0.988212
O13	H14	0.993159
O17	H18	0.989168
O19	H20	0.992007
O21	H22	0.963002
O23	H24	0.979635
O23	H25	0.962805
O26	H27	0.981492
O26	H28	0.962288
O29	H30	0.965175
O29	H31	0.981237

Solvation input


CPCM Dielectric	-0.08732834Eh
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	-1010.60702338	Eh
Nuclear Repulsion	1084.46848157	Eh
Electronic Energy	-2095.07550495	Eh
One Electron Energy	-3560.69920477	Eh
Two Electron Energy	1465.62369982	Eh
Potential Energy	-2014.93475879	Eh
Kinetic Energy	1004.32773541	Eh
Virial Ratio	2.00625223

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57682	0.57751	2.15433
y	22.17000	-18.73222	3.43778
z	7.15023	-6.63514	0.51510
μ [Debye]			10.39492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60702338	Eh
Dispersion correction	-0.01345475	Eh
Final Single Point Energy	-1010.51468817	Eh
CPCM Dielectric	-0.08732834	Eh
Nuclear Repulsion	1084.46848157	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF119_orca
B	-0.070233	-1.796077	-0.833433
F	0.266245	-2.860795	-1.659987
F	-1.198866	-2.100727	-0.079274
F	1.016225	-1.517315	0.014123
O	-0.375881	-0.613590	-1.684665
H	-1.045944	0.157897	-1.297296
H	0.454099	-0.163289	-2.074383
H	-1.918174	1.993152	2.260090
H	2.469700	3.125910	-0.690817
H	1.051051	-0.555771	3.174895
O	1.720683	0.545150	-2.582376
H	1.804983	1.307219	-1.961423
O	-1.877151	1.131173	-0.891775
H	-1.502164	1.981597	-1.241558
H	2.457288	-0.037069	-2.365095
H	-1.806241	1.196747	0.091541
O	1.694247	2.567991	-0.808770
H	1.547705	2.104762	0.053001
O	-1.501249	1.281831	1.763162
H	-1.725108	0.436951	2.232570
O	0.743759	-1.415632	3.484294
H	1.012262	-2.019663	2.783829
O	-0.726289	3.369388	-1.808132
H	0.169010	3.196596	-1.449928
H	-0.635154	3.231221	-2.756562
O	-1.924489	-1.075833	2.923194
H	-0.993862	-1.248552	3.184569
H	-2.056012	-1.629158	2.146267
O	1.217576	1.146880	1.420101
H	1.276209	0.273972	1.012423
H	0.258181	1.261228	1.591071

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.391179
B1	O5	1.488722
B1	F4	1.405863
B1	F2	1.389256
O5	H6	1.092809
O5	H7	1.021527
H8	O19	0.962674
H9	O17	0.962556
H10	O21	0.964115
O11	H12	0.986630
O11	H15	0.963731
O13	H16	0.988048
O13	H14	0.993068
O17	H18	0.989295
O19	H20	0.992108
O21	H22	0.963119
O23	H24	0.979657
O23	H25	0.962764
O26	H27	0.981945
O26	H28	0.962851
O29	H30	0.965198
O29	H31	0.981196

Solvation input


CPCM Dielectric	-0.08726743Eh
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	-1010.60704851	Eh
Nuclear Repulsion	1084.59114823	Eh
Electronic Energy	-2095.19819673	Eh
One Electron Energy	-3560.93950086	Eh
Two Electron Energy	1465.74130413	Eh
Potential Energy	-2014.92908896	Eh
Kinetic Energy	1004.32204045	Eh
Virial Ratio	2.00625796

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.59599	0.56638	2.16237
y	22.15755	-18.72221	3.43534
z	7.12833	-6.61958	0.50875
μ [Debye]			10.39849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60704851	Eh
Dispersion correction	-0.01345924	Eh
Final Single Point Energy	-1010.51466159	Eh
CPCM Dielectric	-0.08726743	Eh
Nuclear Repulsion	1084.59114823	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF119_orca
B	-0.070573	-1.795518	-0.832314
F	0.266192	-2.859276	-1.659004
F	-1.198841	-2.100040	-0.077068
F	1.015513	-1.516541	0.016549
O	-0.376316	-0.613281	-1.684738
H	-1.046966	0.157737	-1.297012
H	0.452431	-0.162419	-2.076404
H	-1.917521	1.991018	2.261239
H	2.470572	3.124685	-0.689217
H	1.050643	-0.551748	3.175972
O	1.718544	0.547211	-2.586535
H	1.803981	1.308244	-1.964629
O	-1.877622	1.130366	-0.891757
H	-1.502398	1.980030	-1.242896
H	2.455539	-0.034828	-2.369968
H	-1.805440	1.197588	0.091222
O	1.695455	2.566382	-0.807670
H	1.548833	2.103491	0.054339
O	-1.499437	1.281219	1.763077
H	-1.727915	0.434592	2.227209
O	0.744035	-1.411371	3.486757
H	1.012685	-2.016055	2.786835
O	-0.725269	3.367683	-1.806985
H	0.169752	3.194685	-1.448170
H	-0.633915	3.230011	-2.755434
O	-1.924091	-1.075969	2.921852
H	-0.992854	-1.252314	3.178338
H	-2.061497	-1.629882	2.146062
O	1.219799	1.146556	1.422184
H	1.278662	0.273501	1.014708
H	0.260422	1.260426	1.593114

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.391445
B1	O5	1.489225
B1	F4	1.406407
B1	F2	1.388671
O5	H6	1.092965
O5	H7	1.021519
H8	O19	0.962691
H9	O17	0.962569
H10	O21	0.964130
O11	H12	0.986528
O11	H15	0.963759
O13	H16	0.987915
O13	H14	0.992986
O17	H18	0.989356
O19	H20	0.992168
O21	H22	0.963175
O23	H24	0.979663
O23	H25	0.962733
O26	H27	0.981878
O26	H28	0.963094
O29	H30	0.965260
O29	H31	0.981116

Solvation input


CPCM Dielectric	-0.08716773Eh
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	-1010.60707400	Eh
Nuclear Repulsion	1084.64560227	Eh
Electronic Energy	-2095.25267627	Eh
One Electron Energy	-3561.05114612	Eh
Two Electron Energy	1465.79846985	Eh
Potential Energy	-2014.92849835	Eh
Kinetic Energy	1004.32142435	Eh
Virial Ratio	2.00625860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.59190	0.55979	2.15170
y	22.14498	-18.71899	3.42598
z	7.10733	-6.61192	0.49540
μ [Debye]			10.36000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.607074	Eh
Dispersion correction	-0.01346014	Eh
Final Single Point Energy	-1010.51468643	Eh
CPCM Dielectric	-0.08716773	Eh
Nuclear Repulsion	1084.64560227	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF119_orca
B	-0.070596	-1.795596	-0.833065
F	0.266129	-2.859368	-1.659641
F	-1.198596	-2.100997	-0.078046
F	1.016093	-1.517039	0.014721
O	-0.376698	-0.613172	-1.684645
H	-1.047997	0.157506	-1.297000
H	0.451751	-0.161989	-2.076444
H	-1.917262	1.991197	2.260283
H	2.470583	3.124633	-0.689022
H	1.050500	-0.550739	3.177900
O	1.718025	0.547467	-2.587414
H	1.803738	1.308272	-1.965186
O	-1.878005	1.130661	-0.891838
H	-1.501668	1.980620	-1.241305
H	2.454893	-0.034889	-2.371318
H	-1.806838	1.196176	0.091419
O	1.695719	2.565920	-0.807277
H	1.549614	2.102834	0.054650
O	-1.500090	1.280646	1.762496
H	-1.726008	0.434930	2.229457
O	0.742602	-1.410417	3.487309
H	1.011872	-2.014592	2.787308
O	-0.724781	3.367434	-1.806689
H	0.170298	3.194410	-1.448093
H	-0.633500	3.229552	-2.755133
O	-1.925069	-1.077102	2.920436
H	-0.994377	-1.250114	3.180407
H	-2.057618	-1.630688	2.144028
O	1.219967	1.146623	1.423110
H	1.279394	0.273641	1.015522
H	0.260328	1.260365	1.592729

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.391297
B1	O5	1.488964
B1	F4	1.406139
B1	F2	1.388605
O5	H6	1.093094
O5	H7	1.021470
H8	O19	0.962656
H9	O17	0.962579
H10	O21	0.964148
O11	H12	0.986579
O11	H15	0.963748
O13	H16	0.988004
O13	H14	0.993069
O17	H18	0.989299
O19	H20	0.992133
O21	H22	0.963086
O23	H24	0.979640
O23	H25	0.962751
O26	H27	0.981685
O26	H28	0.962723
O29	H30	0.965276
O29	H31	0.981129

Solvation input


CPCM Dielectric	-0.08719113Eh
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	-1010.60710927	Eh
Nuclear Repulsion	1084.62437890	Eh
Electronic Energy	-2095.23148817	Eh
One Electron Energy	-3561.00665721	Eh
Two Electron Energy	1465.77516904	Eh
Potential Energy	-2014.93156575	Eh
Kinetic Energy	1004.32445648	Eh
Virial Ratio	2.00625560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.59591	0.56288	2.15879
y	22.15100	-18.71977	3.43123
z	7.12034	-6.61787	0.50247
μ [Debye]			10.38292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60710927	Eh
Dispersion correction	-0.01345933	Eh
Final Single Point Energy	-1010.51472342	Eh
CPCM Dielectric	-0.08719113	Eh
Nuclear Repulsion	1084.6243789	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF119_orca
B	-0.071109	-1.795359	-0.833388
F	0.268264	-2.859473	-1.658301
F	-1.200946	-2.100682	-0.081165
F	1.013255	-1.515247	0.016750
O	-0.376793	-0.613277	-1.685301
H	-1.047991	0.157987	-1.297476
H	0.451571	-0.162590	-2.077256
H	-1.917033	1.990076	2.260031
H	2.471940	3.122694	-0.688657
H	1.046288	-0.547324	3.179122
O	1.716413	0.548796	-2.590101
H	1.802028	1.308549	-1.966617
O	-1.878233	1.130143	-0.891531
H	-1.502806	1.980329	-1.241811
H	2.454016	-0.033264	-2.375687
H	-1.805871	1.196098	0.091728
O	1.696148	2.565183	-0.806488
H	1.550044	2.102028	0.055347
O	-1.498536	1.280048	1.762634
H	-1.725537	0.433892	2.228306
O	0.742478	-1.408146	3.489501
H	1.013192	-2.011547	2.789437
O	-0.724326	3.366721	-1.805584
H	0.170700	3.193361	-1.447020
H	-0.632899	3.228995	-2.754046
O	-1.925374	-1.078430	2.919076
H	-0.995031	-1.250279	3.180909
H	-2.055768	-1.631217	2.141893
O	1.221947	1.145403	1.424245
H	1.279732	0.272709	1.015831
H	0.262633	1.260004	1.595282

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.391256
B1	O5	1.488797
B1	F4	1.406073
B1	F2	1.388522
O5	H6	1.093510
O5	H7	1.021242
H8	O19	0.962644
H9	O17	0.962578
H10	O21	0.964184
O11	H12	0.986553
O11	H15	0.963756
O13	H16	0.988122
O13	H14	0.993206
O17	H18	0.989251
O19	H20	0.992149
O21	H22	0.963052
O23	H24	0.979639
O23	H25	0.962760
O26	H27	0.981645
O26	H28	0.962595
O29	H30	0.965265
O29	H31	0.981158

Solvation input


CPCM Dielectric	-0.08720659Eh
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	-1010.60711169	Eh
Nuclear Repulsion	1084.65807581	Eh
Electronic Energy	-2095.26518750	Eh
One Electron Energy	-3561.06879002	Eh
Two Electron Energy	1465.80360252	Eh
Potential Energy	-2014.93140821	Eh
Kinetic Energy	1004.32429652	Eh
Virial Ratio	2.00625576

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.60228	0.55520	2.15748
y	22.14753	-18.71519	3.43234
z	7.11861	-6.62060	0.49801
μ [Debye]			10.38214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60711169	Eh
Dispersion correction	-0.01346042	Eh
Final Single Point Energy	-1010.51469341	Eh
CPCM Dielectric	-0.08720659	Eh
Nuclear Repulsion	1084.65807581	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF119_orca
B	-0.071358	-1.795026	-0.833527
F	0.267911	-2.858673	-1.659004
F	-1.201032	-2.100246	-0.080855
F	1.012849	-1.515246	0.017158
O	-0.377140	-0.613016	-1.685633
H	-1.047899	0.158745	-1.297464
H	0.450713	-0.162668	-2.078789
H	-1.916395	1.989468	2.259834
H	2.472020	3.122167	-0.688293
H	1.047481	-0.544972	3.181223
O	1.715554	0.549456	-2.592192
H	1.801093	1.309404	-1.969043
O	-1.878415	1.129892	-0.891729
H	-1.502390	1.980302	-1.240807
H	2.453440	-0.032171	-2.377618
H	-1.806595	1.194881	0.091627
O	1.696554	2.564164	-0.805890
H	1.551350	2.100670	0.055916
O	-1.498429	1.279338	1.762104
H	-1.725379	0.433300	2.227978
O	0.741533	-1.405227	3.491027
H	1.012943	-2.009178	2.791630
O	-0.723913	3.366273	-1.804896
H	0.170937	3.192460	-1.446055
H	-0.632475	3.227875	-2.753254
O	-1.925916	-1.079219	2.917877
H	-0.995526	-1.251376	3.179583
H	-2.056565	-1.631836	2.140351
O	1.222759	1.145009	1.425878
H	1.281604	0.272167	1.017901
H	0.263083	1.259457	1.594628

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.391344
B1	O5	1.488870
B1	F4	1.406217
B1	F2	1.388474
O5	H6	1.093713
O5	H7	1.021139
H8	O19	0.962661
H9	O17	0.962572
H10	O21	0.964169
O11	H12	0.986485
O11	H15	0.963747
O13	H16	0.988115
O13	H14	0.993201
O17	H18	0.989252
O19	H20	0.992132
O21	H22	0.963108
O23	H24	0.979660
O23	H25	0.962755
O26	H27	0.981710
O26	H28	0.962809
O29	H30	0.965278
O29	H31	0.981098

Solvation input


CPCM Dielectric	-0.08719990Eh
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	-1010.60712175	Eh
Nuclear Repulsion	1084.66051639	Eh
Electronic Energy	-2095.26763814	Eh
One Electron Energy	-3561.07620741	Eh
Two Electron Energy	1465.80856927	Eh
Potential Energy	-2014.93061712	Eh
Kinetic Energy	1004.32349537	Eh
Virial Ratio	2.00625658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.60736	0.55365	2.16101
y	22.14274	-18.71221	3.43054
z	7.11871	-6.62152	0.49719
μ [Debye]			10.38279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60712175	Eh
Dispersion correction	-0.01346021	Eh
Final Single Point Energy	-1010.51470631	Eh
CPCM Dielectric	-0.0871999	Eh
Nuclear Repulsion	1084.66051639	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF119_orca
B	-0.071358	-1.795026	-0.833527
F	0.267911	-2.858673	-1.659004
F	-1.201032	-2.100246	-0.080855
F	1.012849	-1.515246	0.017158
O	-0.377140	-0.613016	-1.685633
H	-1.047899	0.158745	-1.297464
H	0.450713	-0.162668	-2.078789
H	-1.916395	1.989468	2.259834
H	2.472020	3.122167	-0.688293
H	1.047481	-0.544972	3.181223
O	1.715554	0.549456	-2.592192
H	1.801093	1.309404	-1.969043
O	-1.878415	1.129892	-0.891729
H	-1.502390	1.980302	-1.240807
H	2.453440	-0.032171	-2.377618
H	-1.806595	1.194881	0.091627
O	1.696554	2.564164	-0.805890
H	1.551350	2.100670	0.055916
O	-1.498429	1.279338	1.762104
H	-1.725379	0.433300	2.227978
O	0.741533	-1.405227	3.491027
H	1.012943	-2.009178	2.791630
O	-0.723913	3.366273	-1.804896
H	0.170937	3.192460	-1.446055
H	-0.632475	3.227875	-2.753254
O	-1.925916	-1.079219	2.917877
H	-0.995526	-1.251376	3.179583
H	-2.056565	-1.631836	2.140351
O	1.222759	1.145009	1.425878
H	1.281604	0.272167	1.017901
H	0.263083	1.259457	1.594628

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.391344
B1	O5	1.488870
B1	F4	1.406217
B1	F2	1.388474
O5	H6	1.093713
O5	H7	1.021139
H8	O19	0.962661
H9	O17	0.962572
H10	O21	0.964169
O11	H12	0.986485
O11	H15	0.963747
O13	H16	0.988115
O13	H14	0.993201
O17	H18	0.989252
O19	H20	0.992132
O21	H22	0.963108
O23	H24	0.979660
O23	H25	0.962755
O26	H27	0.981710
O26	H28	0.962809
O29	H30	0.965278
O29	H31	0.981098

Solvation input


CPCM Dielectric	-0.08719657Eh
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	-1010.60712905	Eh
Nuclear Repulsion	1084.66051639	Eh
Electronic Energy	-2095.26764544	Eh
One Electron Energy	-3561.07626621	Eh
Two Electron Energy	1465.80862077	Eh
Potential Energy	-2014.93075888	Eh
Kinetic Energy	1004.32362983	Eh
Virial Ratio	2.00625645

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.60736	0.55334	2.16070
y	22.14274	-18.71202	3.43072
z	7.11871	-6.62154	0.49717
μ [Debye]			10.38276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60712905	Eh
Dispersion correction	-0.01346021	Eh
Final Single Point Energy	-1010.51471361	Eh
CPCM Dielectric	-0.08719657	Eh
Nuclear Repulsion	1084.66051639	Eh

Report data

This HTML file

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