tolylfluanid_CONF1_octanol

Title:	tolylfluanid_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400294
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H13Cl2FN2O2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tolylfluanid_CONF1_octanol
Cl	3.596775	-1.981477	0.279422
Cl	2.492586	-0.231373	-1.763847
S	0.081998	1.936838	-0.259684
S	1.381603	-0.375347	0.997291
F	1.331281	-2.245881	-0.829878
O	-0.287284	1.970194	-1.656748
O	1.371472	2.428455	0.165067
N	0.047178	0.312871	0.263715
N	-1.084143	2.707124	0.578871
C	-1.179420	-0.411610	0.150240
C	-1.892105	-0.742687	1.295363
C	-1.663335	-0.785429	-1.097391
C	-3.602463	-1.796562	-0.053585
C	-0.927075	2.768083	2.024393
C	-2.463873	2.679899	0.108365
C	-3.087651	-1.434747	1.189765
C	-2.870016	-1.460284	-1.190581
C	-4.891612	-2.551646	-0.168794
C	2.131340	-1.262439	-0.389528
H	-1.513970	-0.463265	2.271171
H	-1.104217	-0.554644	-1.993747
H	-1.297942	1.868888	2.521916
H	-1.496808	3.621792	2.388262
H	0.111838	2.926971	2.302311
H	-2.946452	3.594833	0.450026
H	-3.020220	1.826632	0.500670
H	-2.510715	2.668159	-0.975897
H	-3.631949	-1.689915	2.091276
H	-3.243371	-1.737874	-2.169383
H	-5.513042	-2.161459	-0.975468
H	-4.709361	-3.606150	-0.387329
H	-5.469198	-2.504383	0.753680

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	C19	1.764089
Cl2	C19	1.755662
S3	N8	1.706584
S3	N9	1.629847
S3	O7	1.443899
S3	O6	1.445431
S4	N8	1.671068
S4	C19	1.808951
F5	C19	1.342073
N8	C10	1.429088
N9	C14	1.455308
N9	C15	1.458003
C10	C12	1.389423
C10	C11	1.388826
C11	C16	1.385434
C11	H20	1.083173
C12	C17	1.385710
C12	H21	1.081355
C13	C16	1.393507
C13	C18	1.498443
C13	C17	1.393672
C14	H23	1.088952
C14	H24	1.087117
C14	H22	1.092531
C15	H25	1.089366
C15	H27	1.085337
C15	H26	1.091554
C16	H28	1.083556
C17	H29	1.083745
C18	H32	1.089402
C18	H30	1.090479
C18	H31	1.092223

Solvation input


CPCM Dielectric	-0.02307309Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2465.57038515	Eh
Nuclear Repulsion	2286.76777729	Eh
Electronic Energy	-4752.33816244	Eh
One Electron Energy	-7946.98319937	Eh
Two Electron Energy	3194.64503692	Eh
Potential Energy	-4925.16698518	Eh
Kinetic Energy	2459.59660003	Eh
Virial Ratio	2.00242877
Dispersion correction	-0.019676170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.75193	40.86115	-2.89078
y	9.00269	-9.48955	-0.48686
z	9.76049	-8.09953	1.66095
μ [Debye]			8.56417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.57038515	Eh
Final Single Point Energy	-2465.59006132
CPCM Dielectric	-0.02307309	Eh
Nuclear Repulsion	2286.76777729	Eh
Dispersion correction	-0.019676170	Eh

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