Bistrifluron_CONF7_octanol

Title:	Bistrifluron_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344210
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H7ClF8N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Bistrifluron_CONF7_octanol
Cl	-1.058280	-2.606460	-0.303367
F	-3.703442	-2.682684	-1.760659
F	-3.943682	-3.157315	0.327377
F	-5.355169	-1.876592	-0.655845
F	-4.875404	2.811891	-0.012939
F	-4.073558	2.704162	1.978152
F	-2.967772	3.699588	0.428403
F	4.856639	-0.392411	2.445301
F	4.585415	1.180071	-1.956083
O	0.688987	-0.685430	-1.917493
O	2.623555	0.888781	1.333350
N	0.334423	-0.016355	0.223425
N	2.492777	-0.244239	-0.633982
C	-3.222655	-0.980442	-0.217154
C	-3.071598	1.348367	0.347861
C	-1.061666	0.043832	0.134642
C	-1.833309	-1.084361	-0.135114
C	-3.836834	0.234644	0.033715
C	-1.693200	1.254949	0.381890
C	-4.058513	-2.179103	-0.575173
C	-3.746650	2.644738	0.680904
C	1.110276	-0.325559	-0.841024
C	4.651764	0.377810	0.243038
C	3.167125	0.375958	0.375264
C	5.449898	0.020228	1.326106
C	5.316017	0.795693	-0.904668
C	6.826958	0.047494	1.276642
C	6.690174	0.849942	-0.996627
C	7.438940	0.467743	0.105472
H	-1.073811	2.115173	0.601320
H	-4.913972	0.312386	-0.011162
H	0.779212	0.426518	1.021635
H	3.025213	-0.649863	-1.393111
H	7.407881	-0.255961	2.137080
H	7.162284	1.190177	-1.908315
H	8.518529	0.499044	0.051772

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	C17	1.716323
F2	C20	1.336056
F3	C20	1.335920
F4	C20	1.333918
F5	C21	1.335456
F6	C21	1.339124
F7	C21	1.335334
F8	C25	1.332225
F9	C26	1.336787
O10	C22	1.210693
O11	C24	1.215066
N12	C16	1.400203
N12	C22	1.352999
N12	H32	1.015437
N13	H33	1.012075
N13	C22	1.400282
N13	C24	1.363073
C14	C18	1.384408
C14	C17	1.395640
C14	C20	1.504535
C15	C18	1.387319
C15	C19	1.381979
C15	C21	1.499063
C16	C17	1.393205
C16	C19	1.388082
C18	H31	1.080872
C19	H30	1.082487
C23	C26	1.390355
C23	C24	1.490517
C23	C25	1.392092
C25	C27	1.378218
C26	C28	1.378299
C27	H34	1.081624
C27	C29	1.386640
C28	H35	1.081583
C28	C29	1.386127
C29	H36	1.081377

Solvation input


CPCM Dielectric	-0.03230234Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2133.13903033	Eh
Nuclear Repulsion	2997.29971716	Eh
Electronic Energy	-5130.43874750	Eh
One Electron Energy	-8904.75708001	Eh
Two Electron Energy	3774.31833251	Eh
Potential Energy	-4259.77599833	Eh
Kinetic Energy	2126.63696799	Eh
Virial Ratio	2.00305744
Dispersion correction	-0.016979245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.43705	-32.16584	3.27122
y	4.79892	-4.28873	0.51019
z	0.15122	0.19121	0.34243
μ [Debye]			8.46018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2133.13903033	Eh
Final Single Point Energy	-2133.15600958
CPCM Dielectric	-0.03230234	Eh
Nuclear Repulsion	2997.29971716	Eh
Dispersion correction	-0.016979245	Eh

Report data

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