bixafen_CONF4_octanol

Title:	bixafen_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423316
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
bixafen_CONF4_octanol
Cl	0.844656	2.983494	-2.474777
Cl	1.148015	4.740495	0.115468
F	4.990990	-3.347635	0.468976
F	-1.572847	0.765850	-1.503718
F	-1.303403	1.300878	0.595515
O	-1.452951	-3.504737	0.000940
N	-0.244111	-1.606662	0.330365
N	-4.807358	-1.214045	0.529719
N	-4.330979	-0.017948	0.218545
C	2.115808	-1.164481	0.335868
C	1.068643	-2.101400	0.326897
C	-2.658399	-1.526221	0.256807
C	1.857638	0.295983	0.284858
C	-3.034923	-0.177330	0.053899
C	-1.402177	-2.297362	0.174415
C	-3.854206	-2.148609	0.556940
C	3.435157	-1.594181	0.394978
C	1.384534	-3.461363	0.348290
C	1.502882	0.898689	-0.916068
C	1.991518	1.080435	1.426207
C	3.711710	-2.944322	0.419835
C	2.704390	-3.882513	0.389499
C	-2.250118	1.012203	-0.351135
C	-6.216090	-1.400210	0.799361
C	1.288332	2.265717	-0.975672
C	1.775793	2.446293	1.368798
C	1.422101	3.042461	0.168812
H	-0.325016	-0.628101	0.561066
H	-4.069790	-3.178363	0.792485
H	4.240382	-0.870650	0.406309
H	0.609773	-4.208226	0.342874
H	1.405141	0.303783	-1.814348
H	2.263966	0.625494	2.369384
H	-2.879927	1.891698	-0.485074
H	2.933491	-4.939935	0.405403
H	-6.366789	-1.722602	1.827460
H	-6.723059	-0.453251	0.644742
H	-6.634218	-2.143343	0.124137
H	1.880447	3.049927	2.259906

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.720281
Cl2	C27	1.720839
F3	C21	1.342249
F4	C23	1.359350
F5	C23	1.369580
O6	C15	1.220830
N7	C15	1.357389
N7	H28	1.008638
N7	C11	1.402890
N8	C24	1.446337
N8	N9	1.324543
N8	C16	1.335159
N9	C14	1.316158
C10	C13	1.483984
C10	C17	1.388819
C10	C11	1.405152
C11	C18	1.396332
C12	C15	1.476327
C12	C16	1.381087
C12	C14	1.415079
C13	C20	1.391390
C13	C19	1.389723
C14	C23	1.481540
C16	H29	1.078124
C17	H30	1.082595
C17	C21	1.378398
C18	C22	1.386032
C18	H31	1.076145
C19	H32	1.081838
C19	C25	1.385045
C20	H33	1.082027
C20	C26	1.383980
C21	C22	1.376886
C22	H35	1.082073
C23	H34	1.090005
C24	H37	1.085199
C24	H36	1.087950
C24	H38	1.087660
C25	C27	1.389629
C26	C27	1.385814
C26	H39	1.081388

Solvation input


CPCM Dielectric	-0.02684730Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2152.72744727	Eh
Nuclear Repulsion	2817.60336275	Eh
Electronic Energy	-4970.33081002	Eh
One Electron Energy	-8563.45619098	Eh
Two Electron Energy	3593.12538096	Eh
Potential Energy	-4299.36672151	Eh
Kinetic Energy	2146.63927424	Eh
Virial Ratio	2.00283614
Dispersion correction	-0.022415731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.53553	15.38268	-2.15284
y	-20.78086	20.59932	-0.18153
z	10.67478	-9.17245	1.50233
μ [Debye]			6.68869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72744727	Eh
Final Single Point Energy	-2152.749863
CPCM Dielectric	-0.0268473	Eh
Nuclear Repulsion	2817.60336275	Eh
Dispersion correction	-0.022415731	Eh

Report data

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