Tebupirimfos_CONF92_gas

Title:	Tebupirimfos_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393106
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_CONF92_gas
S	1.724292	0.283595	1.998268
P	1.793510	0.016359	0.105351
O	3.059039	0.577876	-0.672796
O	0.599335	0.698636	-0.757130
O	1.691368	-1.483493	-0.421600
N	-2.639234	-0.872896	-0.956346
N	-2.730400	0.860826	0.628644
C	-4.754918	-0.434374	0.143299
C	-5.373331	0.480077	1.196677
C	-4.890211	-1.896012	0.586685
C	-5.482187	-0.242912	-1.193619
C	-3.284878	-0.123541	-0.064323
C	3.798387	1.744034	-0.249992
C	-0.708447	0.398224	-0.492692
C	-1.363810	-0.617790	-1.169757
C	-1.449007	1.120274	0.422732
C	5.139883	1.674510	-0.948367
C	3.029899	3.008353	-0.580145
C	2.239954	-2.584931	0.312863
C	3.752235	-2.599564	0.295702
H	-6.429140	0.232726	1.320511
H	-5.304733	1.530076	0.914226
H	-4.886204	0.371256	2.165217
H	-4.394614	-2.068591	1.543658
H	-5.943452	-2.154634	0.708632
H	-4.457008	-2.574667	-0.147017
H	-5.406174	0.788319	-1.543109
H	-6.542395	-0.476203	-1.080541
H	-5.072301	-0.893428	-1.965391
H	3.943696	1.678452	0.832877
H	-0.841602	-1.226135	-1.901172
H	-0.999440	1.924724	0.995193
H	5.765377	2.507678	-0.628671
H	5.665175	0.750324	-0.709058
H	5.026379	1.735388	-2.031307
H	2.799901	3.062083	-1.644610
H	3.627368	3.881578	-0.317596
H	2.096852	3.071692	-0.020661
H	1.863919	-2.559687	1.338182
H	1.836655	-3.471645	-0.174326
H	4.109801	-3.521122	0.755314
H	4.140047	-2.556115	-0.721352
H	4.169050	-1.767843	0.863519

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	1.912940
P2	O4	1.623401
P2	O3	1.588200
P2	O5	1.593005
O3	C13	1.444065
O4	C14	1.367651
O5	C19	1.433021
N6	C15	1.318078
N6	C12	1.331951
N7	C16	1.323511
N7	C12	1.325378
C8	C11	1.533926
C8	C10	1.533389
C8	C12	1.516820
C8	C9	1.525864
C9	H22	1.089487
C9	H23	1.089589
C9	H21	1.091444
C10	H26	1.089292
C10	H25	1.091363
C10	H24	1.091420
C11	H27	1.091494
C11	H28	1.091445
C11	H29	1.089408
C13	C18	1.515941
C13	H30	1.094541
C13	C17	1.513992
C14	C16	1.381226
C14	C15	1.385714
C15	H31	1.085243
C16	H32	1.084879
C17	H33	1.089779
C17	H34	1.089642
C17	H35	1.090572
C18	H37	1.090148
C18	H38	1.089776
C18	H36	1.090354
C19	H39	1.092391
C19	H40	1.089158
C19	C20	1.512449
C20	H42	1.089351
C20	H41	1.090122
C20	H43	1.089913

Total SCF energy

	Value	Units
Total Energy	-1584.17846114	Eh
Nuclear Repulsion	2000.84153099	Eh
Electronic Energy	-3585.01999213	Eh
One Electron Energy	-6150.35499748	Eh
Two Electron Energy	2565.33500535	Eh
Potential Energy	-3163.15233410	Eh
Kinetic Energy	1578.97387296	Eh
Virial Ratio	2.00329618
Dispersion correction	-0.020782731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.75134	8.04226	1.29091
y	-1.88105	1.72969	-0.15136
z	-2.23818	1.74419	-0.49399
μ [Debye]			3.53428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17846114	Eh
Final Single Point Energy	-1584.19924387
Nuclear Repulsion	2000.84153099	Eh
Dispersion correction	-0.020782731	Eh

Report data

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