Tebupirimfos_CONF436_water

Title:	Tebupirimfos_CONF436_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392796
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_CONF436_water
S	3.464712	-0.992031	1.587050
P	1.911924	-0.412953	0.628672
O	1.710982	1.134832	0.340287
O	0.563060	-0.714346	1.483086
O	1.649741	-1.060598	-0.802954
N	-2.510179	1.000995	0.654820
N	-2.591855	-1.177977	-0.222458
C	-4.503032	0.325414	-0.554014
C	-4.390892	1.480518	-1.555794
C	-5.412959	0.743639	0.606436
C	-5.115579	-0.881825	-1.257236
C	-3.120567	0.020625	-0.011250
C	2.611474	1.882376	-0.530717
C	-0.679122	-0.451818	0.949481
C	-1.300794	0.770491	1.133353
C	-1.375243	-1.414727	0.250803
C	1.743967	2.715135	-1.444841
C	3.540544	2.707092	0.329197
C	2.289201	-2.271733	-1.264319
C	3.500153	-1.944986	-2.098641
H	-3.735830	1.222533	-2.390176
H	-4.004439	2.386742	-1.090087
H	-5.374966	1.712278	-1.967294
H	-5.049765	1.642248	1.104042
H	-6.417295	0.952768	0.233645
H	-5.494360	-0.047873	1.354130
H	-5.230062	-1.734267	-0.587287
H	-4.523558	-1.204848	-2.113484
H	-6.108266	-0.617602	-1.625626
H	3.196733	1.179341	-1.130715
H	-0.817565	1.568841	1.685815
H	-0.951564	-2.398343	0.078084
H	1.090570	2.089371	-2.052725
H	1.128752	3.415238	-0.877598
H	2.375034	3.293143	-2.119694
H	4.149918	2.075274	0.975224
H	2.985091	3.411329	0.950022
H	4.214445	3.278903	-0.308898
H	2.553443	-2.903976	-0.415766
H	1.532976	-2.793721	-1.848371
H	3.932254	-2.870523	-2.480066
H	3.240103	-1.320679	-2.953512
H	4.264340	-1.435946	-1.511149

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	1.914411
P2	O4	1.624898
P2	O3	1.587193
P2	O5	1.593028
O3	C13	1.458889
O4	C14	1.377197
O5	C19	1.445204
N6	C15	1.320885
N6	C12	1.333172
N7	C12	1.326948
N7	C16	1.326714
C8	C10	1.532816
C8	C9	1.533103
C8	C12	1.516146
C8	C11	1.525504
C9	H22	1.089711
C9	H21	1.091721
C9	H23	1.091534
C10	H24	1.089504
C10	H25	1.091512
C10	H26	1.091862
C11	H28	1.089951
C11	H29	1.091308
C11	H27	1.090227
C13	C18	1.510887
C13	C17	1.510523
C13	H30	1.093976
C14	C16	1.378379
C14	C15	1.383591
C15	H31	1.084476
C16	H32	1.084821
C17	H35	1.089846
C17	H34	1.091054
C17	H33	1.089968
C18	H36	1.089900
C18	H37	1.090826
C18	H38	1.090081
C19	H39	1.090687
C19	C20	1.506407
C19	H40	1.088790
C20	H43	1.090069
C20	H41	1.090328
C20	H42	1.090041

Solvation input


CPCM Dielectric	-0.02391757Eh
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	-1584.18563051	Eh
Nuclear Repulsion	2013.62581354	Eh
Electronic Energy	-3597.81144406	Eh
One Electron Energy	-6176.04489910	Eh
Two Electron Energy	2578.23345504	Eh
Potential Energy	-3163.10302706	Eh
Kinetic Energy	1578.91739654	Eh
Virial Ratio	2.00333661
Dispersion correction	-0.021375143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.13165	14.52568	0.39402
y	10.75183	-10.44906	0.30277
z	-19.02572	17.13021	-1.89551
μ [Debye]			4.98080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18563051	Eh
Final Single Point Energy	-1584.20700565
CPCM Dielectric	-0.02391757	Eh
Nuclear Repulsion	2013.62581354	Eh
Dispersion correction	-0.021375143	Eh

Report data

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