pyrimisulfan_CONF57_octanol

Title:	pyrimisulfan_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429228
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H19F2N3O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pyrimisulfan_CONF57_octanol
S	-1.591408	-0.065708	-2.210613
F	-1.331103	-2.630742	-2.277858
F	-2.754894	-1.796760	-3.706951
O	1.266470	3.334270	-0.098841
O	-2.808574	-1.899057	0.756168
O	-0.538566	0.026896	-3.206658
O	-2.685302	0.885459	-2.189909
O	4.939534	1.306866	2.009237
O	2.598793	-2.343686	0.348701
N	-0.947253	-0.164274	-0.716079
N	2.944049	1.618937	0.931745
N	1.757382	-0.227788	0.091003
C	-0.425475	1.772665	0.643693
C	-1.300151	0.726437	0.336473
C	0.841190	2.010303	-0.171301
C	-2.452544	0.507438	1.095190
C	-0.716366	2.605458	1.716823
C	-2.721785	1.367029	2.153073
C	-3.408558	-0.630914	0.832429
C	-1.865392	2.410135	2.463238
C	1.927047	1.064575	0.312169
C	-2.319473	-1.733733	-2.438254
C	3.894835	0.802770	1.380869
C	2.706608	-1.042641	0.540860
C	3.827462	-0.571173	1.211372
C	-2.153940	-2.286860	1.940632
C	5.012623	2.718065	2.200050
C	1.464775	-2.847594	-0.353887
H	0.639612	1.770437	-1.221686
H	-0.049149	3.419431	1.965477
H	0.032033	-0.479616	-0.684663
H	-3.609574	1.204209	2.752163
H	-3.940124	-0.476455	-0.110192
H	-4.175213	-0.618549	1.618657
H	-2.087998	3.065486	3.295166
H	-3.137054	-1.930234	-1.746745
H	2.045768	3.360605	0.477954
H	4.598873	-1.234729	1.575933
H	-2.814940	-2.220597	2.813818
H	-1.847912	-3.326306	1.823241
H	-1.260727	-1.687848	2.148990
H	4.175820	3.089378	2.792386
H	5.048201	3.252516	1.250238
H	5.938431	2.892504	2.742263
H	1.617756	-3.921555	-0.427039
H	1.396687	-2.429264	-1.358493
H	0.539349	-2.658299	0.192089

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O7	1.449742
S1	O6	1.452294
S1	N10	1.630424
S1	C22	1.834177
F2	C22	1.344332
F3	C22	1.342816
O4	H37	0.969892
O4	C15	1.392481
O5	C19	1.404985
O5	C26	1.407797
O8	C27	1.425915
O8	C23	1.319225
O9	C24	1.319571
O9	C28	1.426026
N10	C14	1.423295
N10	H31	1.029285
N11	C21	1.313577
N11	C23	1.331103
N12	C21	1.322083
N12	C24	1.329431
C13	C15	1.524837
C13	C14	1.397868
C13	C17	1.389162
C14	C16	1.397005
C15	C21	1.518957
C15	H29	1.096120
C16	C18	1.389426
C16	C19	1.509586
C17	C20	1.384033
C17	H30	1.081462
C18	H32	1.083323
C18	C20	1.384804
C19	H33	1.093140
C19	H34	1.098211
C20	H35	1.082193
C22	H36	1.088685
C23	C25	1.385997
C24	C25	1.388590
C25	H38	1.080873
C26	H41	1.095472
C26	H40	1.089900
C26	H39	1.097163
C27	H43	1.090434
C27	H44	1.086989
C27	H42	1.090401
C28	H47	1.091025
C28	H45	1.087266
C28	H46	1.090353

Solvation input


CPCM Dielectric	-0.03752371Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-1834.78532975	Eh
Nuclear Repulsion	3189.94365483	Eh
Electronic Energy	-5024.72898458	Eh
One Electron Energy	-8865.06617538	Eh
Two Electron Energy	3840.33719080	Eh
Potential Energy	-3662.98789024	Eh
Kinetic Energy	1828.20256049	Eh
Virial Ratio	2.00360068
Dispersion correction	-0.029844499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.84237	-5.78910	1.05327
y	3.77467	-4.71753	-0.94286
z	25.46182	-21.86402	3.59780
μ [Debye]			9.82547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.78532975	Eh
Final Single Point Energy	-1834.81517425
CPCM Dielectric	-0.03752371	Eh
Nuclear Repulsion	3189.94365483	Eh
Dispersion correction	-0.029844499	Eh

Report data

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