Tebupirimfos_CONF57_octanol

Title:	Tebupirimfos_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392946
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_CONF57_octanol
S	1.754448	0.043789	1.887402
P	1.919059	-0.040751	-0.021372
O	3.087790	0.791753	-0.695495
O	0.637113	0.497945	-0.862019
O	2.081806	-1.469028	-0.697508
N	-2.892778	1.030847	-0.596854
N	-2.427413	-1.105352	0.247619
C	-4.753054	-0.331154	0.176103
C	-5.279495	0.797739	1.068854
C	-5.036936	-1.672872	0.844822
C	-5.468309	-0.283223	-1.179362
C	-3.267625	-0.130742	-0.063052
C	3.677643	1.985836	-0.108059
C	-0.665311	0.246130	-0.546766
C	-1.608845	1.222077	-0.829927
C	-1.135592	-0.930661	0.006219
C	5.012333	2.174818	-0.790570
C	2.749949	3.168284	-0.278022
C	3.046251	-2.427366	-0.205276
C	2.346867	-3.559068	0.500411
H	-5.120987	1.778592	0.620575
H	-4.796299	0.793278	2.048101
H	-6.352382	0.676354	1.230997
H	-4.700920	-2.514399	0.238298
H	-4.558426	-1.755282	1.821462
H	-6.112611	-1.783885	0.995070
H	-5.315225	0.671130	-1.684355
H	-6.543050	-0.418386	-1.042126
H	-5.119445	-1.075508	-1.845103
H	3.836535	1.791573	0.955987
H	-1.307177	2.169875	-1.265231
H	-0.481500	-1.759328	0.252706
H	4.895088	2.369645	-1.857814
H	5.526760	3.028187	-0.348380
H	5.652508	1.301276	-0.663552
H	2.520930	3.348713	-1.329331
H	3.228314	4.063409	0.120889
H	1.813297	3.034513	0.265206
H	3.587280	-2.780517	-1.082119
H	3.769427	-1.944232	0.455079
H	1.624999	-4.051519	-0.151116
H	3.085749	-4.303077	0.800597
H	1.834028	-3.215931	1.398391

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	1.917723
P2	O4	1.624890
P2	O3	1.585382
P2	O5	1.588591
O3	C13	1.455624
O4	C14	1.363489
O5	C19	1.445980
N6	C12	1.332195
N6	C15	1.318854
N7	C16	1.325742
N7	C12	1.323759
C8	C11	1.533353
C8	C10	1.525772
C8	C12	1.517847
C8	C9	1.532496
C9	H21	1.090024
C9	H23	1.091838
C9	H22	1.091981
C10	H25	1.090683
C10	H26	1.091776
C10	H24	1.090388
C11	H27	1.090524
C11	H28	1.091866
C11	H29	1.092077
C13	C18	1.512510
C13	H30	1.093242
C13	C17	1.510938
C14	C15	1.386690
C14	C16	1.382676
C15	H31	1.085732
C16	H32	1.084104
C17	H34	1.090140
C17	H35	1.090428
C17	H33	1.091198
C18	H37	1.090510
C18	H38	1.091013
C18	H36	1.090988
C19	H40	1.092003
C19	H39	1.089166
C19	C20	1.505949
C20	H42	1.090691
C20	H43	1.089548
C20	H41	1.089995

Solvation input


CPCM Dielectric	-0.01928004Eh
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	-1584.19599636	Eh
Nuclear Repulsion	1990.02038246	Eh
Electronic Energy	-3574.21637883	Eh
One Electron Energy	-6129.16532119	Eh
Two Electron Energy	2554.94894237	Eh
Potential Energy	-3163.10928428	Eh
Kinetic Energy	1578.91328792	Eh
Virial Ratio	2.00334579
Dispersion correction	-0.020536107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.20077	11.98493	1.78416
y	-0.42780	0.50914	0.08134
z	-0.25879	-0.35955	-0.61834
μ [Debye]			4.80407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19599636	Eh
Final Single Point Energy	-1584.21653247
CPCM Dielectric	-0.01928004	Eh
Nuclear Repulsion	1990.02038246	Eh
Dispersion correction	-0.020536107	Eh

Report data

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