bixafen_CONF3_water

Title:	bixafen_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423296
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_CONF3_water
Cl	0.240698	2.764336	-2.735501
Cl	1.150421	4.756039	-0.480089
F	5.029378	-3.308026	0.392957
F	-1.144055	1.265252	0.986342
F	-1.507878	-0.040038	2.692492
O	-1.409731	-3.400583	-0.270964
N	-0.186975	-1.542190	0.202245
N	-4.701817	-0.930344	-0.066707
N	-4.214327	0.034549	0.700848
C	2.173937	-1.115573	0.092464
C	1.122055	-2.042183	0.188934
C	-2.585613	-1.427633	0.169125
C	1.920604	0.336177	-0.059464
C	-2.935776	-0.239815	0.852822
C	-1.350216	-2.214727	0.022104
C	-3.776447	-1.832097	-0.401455
C	3.490657	-1.553184	0.173927
C	1.423425	-3.395981	0.336776
C	1.279470	0.828867	-1.192122
C	2.331161	1.227984	0.927437
C	3.753629	-2.897792	0.320384
C	2.739024	-3.826378	0.396678
C	-2.137891	0.664466	1.714929
C	-6.099352	-0.932003	-0.436200
C	1.041364	2.186822	-1.326362
C	2.097653	2.584923	0.792476
C	1.447729	3.068687	-0.331794
H	-0.256450	-0.541683	0.302960
H	-4.005748	-2.684557	-1.019422
H	4.303330	-0.841380	0.107324
H	0.641346	-4.130741	0.424695
H	0.970792	0.156453	-1.981950
H	2.827469	0.862253	1.816255
H	-2.746675	1.444908	2.168452
H	2.959926	-4.878868	0.513664
H	-6.723219	-1.023548	0.449472
H	-6.348763	-0.013536	-0.960854
H	-6.286591	-1.776692	-1.091064
H	2.416679	3.269637	1.566071

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	1.720541
Cl2	C27	1.719750
F3	C21	1.342049
F4	C23	1.370946
F5	C23	1.359732
O6	C15	1.222982
N7	C15	1.355687
N7	H28	1.007961
N7	C11	1.401331
N8	N9	1.325823
N8	C24	1.445556
N8	C16	1.334738
N9	C14	1.316459
C10	C17	1.389925
C10	C11	1.405122
C10	C13	1.481498
C11	C18	1.394794
C12	C15	1.472188
C12	C16	1.381028
C12	C14	1.414556
C13	C20	1.392067
C13	C19	1.391657
C14	C23	1.482421
C16	H29	1.077567
C17	C21	1.377888
C17	H30	1.082376
C18	H31	1.076685
C18	C22	1.385507
C19	H32	1.082243
C19	C25	1.385192
C20	C26	1.383483
C20	H33	1.081702
C21	C22	1.377504
C22	H35	1.081766
C23	H34	1.088757
C24	H38	1.085083
C24	H36	1.087201
C24	H37	1.086761
C25	C27	1.389958
C26	H39	1.081231
C26	C27	1.385789

Solvation input


CPCM Dielectric	-0.03291003Eh
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	-2152.72021054	Eh
Nuclear Repulsion	2798.11579404	Eh
Electronic Energy	-4950.83600458	Eh
One Electron Energy	-8524.40009338	Eh
Two Electron Energy	3573.56408880	Eh
Potential Energy	-4299.36357777	Eh
Kinetic Energy	2146.64336723	Eh
Virial Ratio	2.00283086
Dispersion correction	-0.021395578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.67900	13.77316	-1.90584
y	-17.77429	18.09638	0.32209
z	2.69818	-2.56955	0.12862
μ [Debye]			4.92382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72021054	Eh
Final Single Point Energy	-2152.74160612
CPCM Dielectric	-0.03291003	Eh
Nuclear Repulsion	2798.11579404	Eh
Dispersion correction	-0.021395578	Eh

Report data

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