Tebupirimfos_CONF308_water

Title:	Tebupirimfos_CONF308_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392842
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_CONF308_water
S	1.463728	-1.271492	1.933800
P	1.946542	-0.373817	0.314021
O	2.368709	1.135377	0.522254
O	0.768593	-0.339527	-0.820412
O	3.131559	-0.965943	-0.559135
N	-2.790997	-0.645162	-1.135002
N	-2.344214	0.868121	0.601379
C	-4.663269	0.404520	0.058378
C	-5.518710	-0.339810	-0.962436
C	-4.975682	1.902413	-0.029475
C	-5.004344	-0.106455	1.463304
C	-3.181644	0.191432	-0.182275
C	2.701799	2.039271	-0.582872
C	-0.555843	-0.147771	-0.551758
C	-1.489371	-0.818403	-1.315560
C	-1.045416	0.709468	0.421700
C	1.770729	3.225107	-0.492385
C	4.160667	2.407559	-0.452386
C	3.227060	-2.382435	-0.847255
C	4.295814	-3.016809	0.003185
H	-5.321336	-0.009840	-1.982827
H	-6.572987	-0.149049	-0.754657
H	-5.366771	-1.418354	-0.922274
H	-4.726144	2.303668	-1.013723
H	-6.041166	2.070469	0.136772
H	-4.428565	2.476218	0.717666
H	-4.782314	-1.170692	1.564344
H	-6.068731	0.031300	1.662479
H	-4.450463	0.428567	2.234637
H	2.540425	1.527068	-1.534056
H	-1.176927	-1.503678	-2.096353
H	-0.390244	1.284237	1.066741
H	1.889350	3.752486	0.455192
H	1.997465	3.924263	-1.297225
H	0.727580	2.925116	-0.597885
H	4.358845	2.917267	0.491352
H	4.437387	3.081096	-1.263472
H	4.801755	1.528532	-0.517157
H	2.262484	-2.870503	-0.694301
H	3.467528	-2.452264	-1.906801
H	5.263648	-2.539418	-0.150457
H	4.043593	-2.967904	1.062257
H	4.393315	-4.067347	-0.271778

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	1.913796
P2	O4	1.635750
P2	O5	1.586594
P2	O3	1.580902
O3	C13	1.466041
O4	C14	1.364945
O5	C19	1.448649
N6	C15	1.325460
N6	C12	1.326719
N7	C16	1.320731
N7	C12	1.331657
C8	C12	1.516091
C8	C10	1.532646
C8	C11	1.533377
C8	C9	1.525735
C9	H23	1.089934
C9	H21	1.090429
C9	H22	1.091358
C10	H24	1.091796
C10	H25	1.091392
C10	H26	1.089408
C11	H28	1.091589
C11	H27	1.091836
C11	H29	1.089948
C13	C17	1.510393
C13	H30	1.092312
C13	C18	1.510284
C14	C15	1.380078
C14	C16	1.386420
C15	H31	1.084832
C16	H32	1.084291
C17	H35	1.090543
C17	H33	1.090918
C17	H34	1.089952
C18	H36	1.090742
C18	H37	1.089994
C18	H38	1.089898
C19	H40	1.088733
C19	H39	1.091793
C19	C20	1.505959
C20	H41	1.090051
C20	H42	1.089789
C20	H43	1.090294

Solvation input


CPCM Dielectric	-0.02524239Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18601976	Eh
Nuclear Repulsion	1998.98121223	Eh
Electronic Energy	-3583.16723199	Eh
One Electron Energy	-6146.82492428	Eh
Two Electron Energy	2563.65769229	Eh
Potential Energy	-3163.09694673	Eh
Kinetic Energy	1578.91092697	Eh
Virial Ratio	2.00334097
Dispersion correction	-0.021069604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.48411	11.84860	1.36448
y	8.51160	-8.06147	0.45013
z	-5.82503	3.77373	-2.05130
μ [Debye]			6.36580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18601976	Eh
Final Single Point Energy	-1584.20708936
CPCM Dielectric	-0.02524239	Eh
Nuclear Repulsion	1998.98121223	Eh
Dispersion correction	-0.021069604	Eh

Report data

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