fluopicolide_CONF26_octanol

Title:	fluopicolide_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396896
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF26_octanol
Cl	0.139399	2.842274	1.950071
Cl	-4.585024	0.276076	-2.021492
Cl	-0.223686	-1.890344	0.255829
F	5.496078	0.530748	1.026979
F	4.363209	-0.103806	2.741152
F	4.499989	-1.371866	1.008161
O	-2.295985	0.949680	0.500948
N	-1.091588	0.949080	-1.418863
N	1.805881	0.928848	-1.086354
C	-0.277287	2.103280	-1.102338
C	0.956035	1.650538	-0.361231
C	1.194239	1.874074	0.990665
C	3.156798	0.541087	0.827311
C	-2.461230	-0.944847	-0.909273
C	2.303935	1.307354	1.598747
C	-1.947737	0.417086	-0.535631
C	2.869891	0.391253	-0.524952
C	4.378307	-0.101133	1.406975
C	-3.683446	-1.119775	-1.543487
C	-1.749875	-2.080102	-0.539680
C	-4.189476	-2.381326	-1.808443
C	-2.233041	-3.353347	-0.787553
C	-3.457180	-3.492688	-1.422167
H	-0.865313	2.826541	-0.544412
H	0.021683	2.575779	-2.037013
H	-0.801453	0.384770	-2.203997
H	2.479749	1.466914	2.654066
H	3.518766	-0.182036	-1.177577
H	-5.142416	-2.497792	-2.306059
H	-1.666332	-4.224363	-0.488736
H	-3.846378	-4.482494	-1.618964

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	C12	1.723531
Cl2	C19	1.729084
Cl3	C20	1.731501
F4	C18	1.339060
F5	C18	1.334265
F6	C18	1.337394
O7	C16	1.216318
N8	C10	1.447568
N8	H26	1.009485
N8	C16	1.340189
N9	C11	1.329992
N9	C17	1.317687
C10	C11	1.508409
C10	H25	1.089154
C10	H24	1.086353
C11	C12	1.390803
C12	C15	1.386492
C13	C15	1.381902
C13	C17	1.390461
C13	C18	1.496844
C14	C19	1.388034
C14	C16	1.502713
C14	C20	1.389759
C15	H27	1.081697
C17	H28	1.084259
C19	C21	1.384839
C20	C22	1.384212
C21	C23	1.385854
C21	H29	1.081333
C22	C23	1.385881
C22	H30	1.081258
C23	H31	1.081628

Solvation input


CPCM Dielectric	-0.02802966Eh
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	-2403.36156437	Eh
Nuclear Repulsion	2397.48681771	Eh
Electronic Energy	-4800.84838208	Eh
One Electron Energy	-8079.11411168	Eh
Two Electron Energy	3278.26572960	Eh
Potential Energy	-4800.89984687	Eh
Kinetic Energy	2397.53828250	Eh
Virial Ratio	2.00242886
Dispersion correction	-0.018052200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.00280	13.26821	0.26540
y	-4.62666	3.55025	-1.07641
z	-11.93557	10.27337	-1.66220
μ [Debye]			5.07852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36156437	Eh
Final Single Point Energy	-2403.37961657
CPCM Dielectric	-0.02802966	Eh
Nuclear Repulsion	2397.48681771	Eh
Dispersion correction	-0.018052200	Eh

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