Tebupirimfos_CONF468_water

Title:	Tebupirimfos_CONF468_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392775
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_CONF468_water
S	1.418760	1.167007	1.998474
P	1.896556	0.176282	0.431919
O	3.202319	0.581182	-0.370902
O	0.802963	0.256313	-0.782115
O	2.100448	-1.366607	0.723218
N	-2.651221	0.936351	0.007150
N	-2.413606	-1.353138	-0.469817
C	-4.627100	-0.471009	0.112437
C	-4.916986	-0.128872	1.578415
C	-5.084123	-1.900331	-0.162504
C	-5.405347	0.484179	-0.798649
C	-3.141330	-0.295462	-0.136024
C	3.438527	1.962326	-0.786421
C	-0.531208	0.064618	-0.536761
C	-1.358519	1.118709	-0.190576
C	-1.113135	-1.177934	-0.666731
C	4.521780	2.540660	0.092495
C	3.799733	1.930855	-2.252298
C	2.549874	-2.313917	-0.281068
C	2.042114	-3.676910	0.103315
H	-5.981469	-0.253280	1.785954
H	-4.650859	0.900865	1.815857
H	-4.368692	-0.785521	2.256607
H	-4.914869	-2.194364	-1.198628
H	-4.583560	-2.625151	0.479086
H	-6.155687	-1.977523	0.029893
H	-5.201574	0.283770	-1.852362
H	-5.159852	1.526733	-0.599951
H	-6.477595	0.358288	-0.638714
H	2.517381	2.536975	-0.652865
H	-0.965744	2.123720	-0.083711
H	-0.523915	-2.045783	-0.945107
H	5.454115	1.983107	-0.007954
H	4.713830	3.573967	-0.196563
H	4.223056	2.537665	1.140845
H	4.710873	1.356644	-2.425437
H	3.971169	2.947349	-2.605960
H	2.996020	1.501454	-2.850694
H	2.179411	-2.029031	-1.266911
H	3.639373	-2.288908	-0.303450
H	2.393168	-3.973076	1.091658
H	0.952848	-3.718147	0.090162
H	2.413799	-4.408162	-0.614563

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	1.914137
P2	O4	1.635918
P2	O5	1.583330
P2	O3	1.585397
O3	C13	1.461509
O4	C14	1.370021
O5	C19	1.451885
N6	C15	1.320390
N6	C12	1.333442
N7	C12	1.326529
N7	C16	1.326912
C8	C12	1.516596
C8	C10	1.525590
C8	C9	1.533031
C8	C11	1.532361
C9	H21	1.091638
C9	H22	1.089753
C9	H23	1.091677
C10	H24	1.090255
C10	H25	1.089755
C10	H26	1.091432
C11	H27	1.091787
C11	H29	1.091395
C11	H28	1.089343
C13	H30	1.093878
C13	C18	1.510052
C13	C17	1.510100
C14	C15	1.383978
C14	C16	1.378211
C15	H31	1.084315
C16	H32	1.085281
C17	H34	1.090028
C17	H35	1.090084
C17	H33	1.090965
C18	H37	1.089829
C18	H36	1.090812
C18	H38	1.090146
C19	H40	1.090016
C19	H39	1.091004
C19	C20	1.504434
C20	H42	1.090126
C20	H41	1.089851
C20	H43	1.090059

Solvation input


CPCM Dielectric	-0.02674579Eh
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	-1584.18729833	Eh
Nuclear Repulsion	1997.68367896	Eh
Electronic Energy	-3581.87097729	Eh
One Electron Energy	-6144.26009541	Eh
Two Electron Energy	2562.38911812	Eh
Potential Energy	-3163.10838268	Eh
Kinetic Energy	1578.92108435	Eh
Virial Ratio	2.00333532
Dispersion correction	-0.020988515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.21128	11.60071	1.38942
y	-4.67799	4.23605	-0.44194
z	-8.14637	6.06896	-2.07741
μ [Debye]			6.45107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18729833	Eh
Final Single Point Energy	-1584.20828684
CPCM Dielectric	-0.02674579	Eh
Nuclear Repulsion	1997.68367896	Eh
Dispersion correction	-0.020988515	Eh

Report data

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