bixafen_CONF14_water

Title:	bixafen_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423304
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_CONF14_water
Cl	0.077792	2.955266	2.080082
Cl	1.055621	4.711192	-0.339145
F	5.154500	-3.305045	-0.320300
F	-1.594952	0.034908	2.411711
F	-2.211457	-2.045184	2.198396
O	-0.213975	-0.746037	-1.933010
N	-0.101529	-1.731054	0.094725
N	-4.150661	0.091287	-1.040067
N	-4.131912	-0.069890	0.276090
C	2.258869	-1.149890	-0.178186
C	1.252226	-2.107781	-0.007522
C	-2.137096	-0.640446	-0.600232
C	1.964251	0.297119	-0.212154
C	-2.927915	-0.517123	0.566341
C	-0.747306	-1.034790	-0.871204
C	-2.985737	-0.226777	-1.608389
C	3.578488	-1.574579	-0.303284
C	1.583329	-3.454122	0.080028
C	1.248445	0.892592	0.819977
C	2.407699	1.085604	-1.269294
C	3.874510	-2.918876	-0.214571
C	2.900390	-3.873535	-0.008562
C	-2.622983	-0.752546	1.998225
C	-5.335060	0.598584	-1.694429
C	0.966613	2.248197	0.786381
C	2.132572	2.440905	-1.302757
C	1.404818	3.026808	-0.278768
H	-0.637620	-2.151322	0.837518
H	-2.829560	-0.152472	-2.671996
H	4.374555	-0.852980	-0.435405
H	0.799091	-4.187988	0.211884
H	0.918314	0.306178	1.664958
H	2.960124	0.640739	-2.086138
H	-3.488639	-0.570065	2.633475
H	3.155458	-4.921908	0.065048
H	-5.518322	1.628400	-1.399695
H	-5.187374	0.558294	-2.768034
H	-6.194783	-0.010363	-1.431727
H	2.474834	3.043699	-2.132355

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	1.721514
Cl2	C27	1.721259
F3	C21	1.341149
F4	C23	1.359376
F5	C23	1.371253
O6	C15	1.222805
N7	C15	1.354559
N7	H28	1.007849
N7	C11	1.408911
N8	C16	1.334617
N8	N9	1.326122
N8	C24	1.445109
N9	C14	1.316766
C10	C13	1.477088
C10	C11	1.400004
C10	C17	1.391907
C11	C18	1.389219
C12	C16	1.381193
C12	C14	1.414742
C12	C15	1.469847
C13	C19	1.390058
C13	C20	1.391366
C14	C23	1.482801
C16	H29	1.077577
C17	H30	1.082536
C17	C21	1.379360
C18	H31	1.082116
C18	C22	1.385065
C19	C25	1.384999
C19	H32	1.080213
C20	C26	1.383349
C20	H33	1.081810
C21	C22	1.379392
C22	H35	1.081464
C23	H34	1.089129
C24	H36	1.086726
C24	H37	1.084464
C24	H38	1.085796
C25	C27	1.390252
C26	H39	1.081081
C26	C27	1.386168

Solvation input


CPCM Dielectric	-0.03660834Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2152.72006103	Eh
Nuclear Repulsion	2832.98150418	Eh
Electronic Energy	-4985.70156521	Eh
One Electron Energy	-8595.23226262	Eh
Two Electron Energy	3609.53069741	Eh
Potential Energy	-4299.38176801	Eh
Kinetic Energy	2146.66170698	Eh
Virial Ratio	2.00282222
Dispersion correction	-0.022267010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.01115	9.88253	-2.12862
y	-12.15215	11.12088	-1.03127
z	-14.00648	13.31400	-0.69249
μ [Debye]			6.26443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72006103	Eh
Final Single Point Energy	-2152.74232804
CPCM Dielectric	-0.03660834	Eh
Nuclear Repulsion	2832.98150418	Eh
Dispersion correction	-0.022267010	Eh

Report data

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