Tebupirimfos_CONF459_octanol

Title:	Tebupirimfos_CONF459_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392957
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF459_octanol
S	1.567242	1.237513	1.982213
P	1.903323	0.222892	0.395389
O	3.193653	0.552856	-0.464237
O	0.765553	0.356242	-0.773175
O	2.015238	-1.331472	0.683664
N	-2.664798	0.912395	0.211098
N	-2.436208	-1.285557	-0.583864
C	-4.630452	-0.556656	0.151137
C	-4.765979	-1.741770	1.114261
C	-5.280929	-0.917366	-1.189715
C	-5.340198	0.656610	0.744455
C	-3.155990	-0.283978	-0.081568
C	3.765686	1.885753	-0.587612
C	-0.557187	0.136314	-0.506645
C	-1.374266	1.128083	-0.000049
C	-1.148687	-1.082460	-0.792339
C	5.170398	1.694216	-1.109612
C	2.913171	2.747804	-1.492947
C	2.387781	-2.315385	-0.310215
C	1.804755	-3.640893	0.103211
H	-4.305124	-1.527785	2.080903
H	-4.303431	-2.644013	0.713891
H	-5.820719	-1.959850	1.293243
H	-6.342362	-1.129093	-1.045926
H	-5.203565	-0.098025	-1.907512
H	-4.823962	-1.800461	-1.637059
H	-4.922817	0.945454	1.709758
H	-6.394944	0.421127	0.899072
H	-5.290013	1.525287	0.087213
H	3.803373	2.324702	0.413172
H	-0.984831	2.114433	0.227643
H	-0.569103	-1.900303	-1.209877
H	5.666631	2.662562	-1.173909
H	5.760964	1.062955	-0.445037
H	5.170697	1.249546	-2.106105
H	2.786104	2.290187	-2.475103
H	3.399829	3.713537	-1.633159
H	1.927976	2.944142	-1.068349
H	2.022134	-2.023537	-1.296511
H	3.476931	-2.361130	-0.351699
H	2.107251	-4.403610	-0.614819
H	2.163584	-3.948297	1.085852
H	0.714894	-3.612856	0.124003

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	P2	1.913222
P2	O5	1.584826
P2	O4	1.636412
P2	O3	1.585177
O3	C13	1.455698
O4	C14	1.367131
O5	C19	1.447297
N6	C12	1.325983
N6	C15	1.325359
N7	C16	1.320008
N7	C12	1.331746
C8	C12	1.517413
C8	C11	1.525706
C8	C9	1.533124
C8	C10	1.533335
C9	H21	1.092050
C9	H23	1.091820
C9	H22	1.090087
C10	H26	1.090318
C10	H24	1.091853
C10	H25	1.092034
C11	H27	1.090618
C11	H28	1.091718
C11	H29	1.090452
C13	C17	1.510757
C13	H30	1.093465
C13	C18	1.513124
C14	C15	1.381254
C14	C16	1.384523
C15	H31	1.084615
C16	H32	1.085874
C17	H34	1.090375
C17	H33	1.089989
C17	H35	1.091206
C18	H37	1.090475
C18	H36	1.090958
C18	H38	1.090615
C19	C20	1.505926
C19	H40	1.090899
C19	H39	1.091629
C20	H43	1.090420
C20	H42	1.090339
C20	H41	1.090325

Solvation input


CPCM Dielectric	-0.02249738Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19679079	Eh
Nuclear Repulsion	1999.38607133	Eh
Electronic Energy	-3583.58286211	Eh
One Electron Energy	-6147.64751012	Eh
Two Electron Energy	2564.06464801	Eh
Potential Energy	-3163.10555118	Eh
Kinetic Energy	1578.90876040	Eh
Virial Ratio	2.00334917
Dispersion correction	-0.021044340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.07201	12.51916	1.44715
y	-6.07554	5.51610	-0.55944
z	-8.61245	6.76189	-1.85056
μ [Debye]			6.13822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19679079	Eh
Final Single Point Energy	-1584.21783513
CPCM Dielectric	-0.02249738	Eh
Nuclear Repulsion	1999.38607133	Eh
Dispersion correction	-0.021044340	Eh

Report data

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