Tebupirimfos_CONF469_octanol

Title:	Tebupirimfos_CONF469_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392954
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_CONF469_octanol
S	1.313286	0.914595	2.054422
P	1.878872	0.089598	0.422080
O	3.173877	0.629389	-0.313452
O	0.798410	0.213060	-0.802127
O	2.169796	-1.459251	0.576300
N	-2.638024	0.961380	-0.009751
N	-2.456234	-1.322304	-0.527988
C	-4.643339	-0.400964	0.097517
C	-5.118383	-1.832917	-0.131240
C	-5.407847	0.542072	-0.838671
C	-4.920226	-0.003578	1.552692
C	-3.156263	-0.256481	-0.166745
C	3.349195	2.045316	-0.617730
C	-0.539225	0.049277	-0.573017
C	-1.343289	1.117491	-0.207711
C	-1.153561	-1.175501	-0.728530
C	4.370628	2.615645	0.338772
C	3.761891	2.141638	-2.068044
C	2.689333	-2.285518	-0.493910
C	2.286651	-3.710924	-0.223584
H	-4.960486	-2.158835	-1.160008
H	-6.188405	-1.899131	0.074956
H	-4.613059	-2.543748	0.523377
H	-5.123741	1.583198	-0.684004
H	-5.230921	0.297019	-1.888005
H	-6.481448	0.459618	-0.657697
H	-5.987114	-0.089697	1.768360
H	-4.622451	1.025570	1.754642
H	-4.389141	-0.651128	2.253536
H	2.394971	2.562612	-0.478628
H	-0.927234	2.111760	-0.083121
H	-0.589086	-2.053671	-1.027217
H	5.336075	2.118427	0.232289
H	4.513355	3.676708	0.131523
H	4.041110	2.520943	1.373670
H	4.708011	1.628570	-2.248218
H	3.892156	3.188959	-2.341790
H	3.004233	1.717598	-2.727757
H	2.300872	-1.952741	-1.458412
H	3.774940	-2.180517	-0.510052
H	1.203049	-3.831508	-0.232942
H	2.701441	-4.351666	-1.002309
H	2.669236	-4.061939	0.735058

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	1.914432
P2	O4	1.637475
P2	O5	1.583463
P2	O3	1.584115
O3	C13	1.458825
O4	C14	1.366961
O5	C19	1.448442
N6	C15	1.319052
N6	C12	1.332818
N7	C16	1.326169
N7	C12	1.325336
C8	C9	1.525938
C8	C12	1.517269
C8	C11	1.533661
C8	C10	1.533048
C9	H23	1.090485
C9	H22	1.091718
C9	H21	1.090650
C10	H25	1.091996
C10	H26	1.091865
C10	H24	1.090221
C11	H27	1.091870
C11	H28	1.090229
C11	H29	1.092041
C13	H30	1.094298
C13	C18	1.510962
C13	C17	1.511124
C14	C15	1.386019
C14	C16	1.379012
C15	H31	1.084986
C16	H32	1.085831
C17	H34	1.090494
C17	H35	1.090213
C17	H33	1.091170
C18	H37	1.090315
C18	H36	1.091258
C18	H38	1.090448
C19	H39	1.091745
C19	H40	1.090793
C19	C20	1.505660
C20	H41	1.090331
C20	H43	1.090219
C20	H42	1.090419

Solvation input


CPCM Dielectric	-0.02282491Eh
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	-1584.19723529	Eh
Nuclear Repulsion	1996.81254544	Eh
Electronic Energy	-3581.00978073	Eh
One Electron Energy	-6142.52141071	Eh
Two Electron Energy	2561.51162998	Eh
Potential Energy	-3163.10563865	Eh
Kinetic Energy	1578.90840336	Eh
Virial Ratio	2.00334968
Dispersion correction	-0.020905874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.73456	11.19775	1.46319
y	-2.84904	2.65749	-0.19155
z	-8.03682	6.04682	-1.99000
μ [Debye]			6.29715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19723529	Eh
Final Single Point Energy	-1584.21814117
CPCM Dielectric	-0.02282491	Eh
Nuclear Repulsion	1996.81254544	Eh
Dispersion correction	-0.020905874	Eh

Report data

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