Tebupirimfos_CONF290_water

Title:	Tebupirimfos_CONF290_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392849
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_CONF290_water
S	3.629222	-0.621451	1.390963
P	2.019141	-0.246216	0.427638
O	1.624068	1.270349	0.182395
O	0.709734	-0.764342	1.241034
O	1.872294	-0.877524	-1.029636
N	-2.492770	-1.226532	-0.376525
N	-2.480311	0.851409	0.720955
C	-4.478837	0.208979	-0.496373
C	-4.438914	1.450306	-1.395911
C	-5.366462	0.488642	0.721614
C	-5.067602	-0.958465	-1.283159
C	-3.068072	-0.083643	-0.026343
C	2.597767	2.326565	-0.049313
C	-0.565524	-0.522189	0.785897
C	-1.246986	-1.446803	0.023908
C	-1.242265	0.636793	1.126112
C	3.175398	2.216670	-1.443358
C	1.865898	3.625929	0.190445
C	2.613990	-2.036128	-1.465846
C	2.030321	-3.325689	-0.945993
H	-4.065756	2.324758	-0.862932
H	-5.442429	1.682751	-1.756468
H	-3.802118	1.288810	-2.267912
H	-5.394472	-0.367579	1.398371
H	-5.021942	1.354376	1.286046
H	-6.389422	0.688488	0.398166
H	-5.129167	-1.867571	-0.684098
H	-4.489976	-1.186460	-2.179143
H	-6.080439	-0.704964	-1.600746
H	3.393460	2.211727	0.691568
H	-0.789818	-2.388129	-0.261201
H	-0.777045	1.396123	1.745241
H	3.761544	1.306305	-1.575000
H	2.390575	2.239673	-2.200449
H	3.842775	3.059292	-1.623258
H	1.452090	3.669240	1.198138
H	1.055520	3.764944	-0.526655
H	2.560655	4.457770	0.079782
H	2.573484	-1.999000	-2.552840
H	3.657419	-1.928696	-1.164244
H	2.597001	-4.159050	-1.361923
H	2.091505	-3.394667	0.140457
H	0.990355	-3.448546	-1.247346

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	1.913415
P2	O4	1.626227
P2	O3	1.586252
P2	O5	1.594917
O3	C13	1.455119
O4	C14	1.375526
O5	C19	1.443175
N6	C15	1.326968
N6	C12	1.326573
N7	C16	1.320216
N7	C12	1.333506
C8	C9	1.533511
C8	C10	1.532835
C8	C11	1.525976
C8	C12	1.515524
C9	H21	1.089945
C9	H23	1.091776
C9	H22	1.091364
C10	H25	1.089391
C10	H26	1.091331
C10	H24	1.091741
C11	H28	1.090147
C11	H29	1.091313
C11	H27	1.090476
C13	H30	1.093261
C13	C18	1.510451
C13	C17	1.512976
C14	C15	1.378379
C14	C16	1.384545
C15	H31	1.084613
C16	H32	1.084589
C17	H35	1.089848
C17	H33	1.090716
C17	H34	1.090717
C18	H38	1.089446
C18	H36	1.090210
C18	H37	1.090995
C19	H40	1.091444
C19	H39	1.088382
C19	C20	1.507940
C20	H42	1.090355
C20	H41	1.090236
C20	H43	1.089696

Solvation input


CPCM Dielectric	-0.02312265Eh
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	-1584.18520981	Eh
Nuclear Repulsion	2017.58383578	Eh
Electronic Energy	-3601.76904559	Eh
One Electron Energy	-6184.09296065	Eh
Two Electron Energy	2582.32391507	Eh
Potential Energy	-3163.10573330	Eh
Kinetic Energy	1578.92052349	Eh
Virial Ratio	2.00333436
Dispersion correction	-0.021428206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.89944	18.29801	0.39857
y	7.71494	-7.32673	0.38821
z	-14.59861	13.22490	-1.37371
μ [Debye]			3.76722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18520981	Eh
Final Single Point Energy	-1584.20663801
CPCM Dielectric	-0.02312265	Eh
Nuclear Repulsion	2017.58383578	Eh
Dispersion correction	-0.021428206	Eh

Report data

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