Tebupirimfos_CONF53_octanol

Title:	Tebupirimfos_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392950
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_CONF53_octanol
S	1.684956	0.445608	1.963192
P	1.836907	-0.081494	0.125805
O	3.003728	0.554666	-0.734088
O	0.566793	0.286032	-0.819667
O	1.977498	-1.630341	-0.194812
N	-2.550677	-0.947820	0.589177
N	-2.973858	0.735418	-0.984832
C	-4.872015	-0.302356	0.118521
C	-5.458016	1.074542	0.449179
C	-5.196085	-1.271718	1.251730
C	-5.498253	-0.817895	-1.183620
C	-3.375327	-0.168535	-0.091909
C	3.405098	1.950644	-0.620673
C	-0.747411	0.096489	-0.518106
C	-1.245528	-0.828798	0.381103
C	-1.680012	0.872639	-1.191600
C	4.724422	2.002875	0.115064
C	3.479337	2.511545	-2.022551
C	2.691031	-2.549721	0.654841
C	4.187128	-2.400250	0.532814
H	-6.536317	0.995344	0.600952
H	-5.287964	1.791236	-0.354119
H	-5.026021	1.486326	1.363730
H	-4.828871	-2.278729	1.052280
H	-4.772801	-0.946767	2.203283
H	-6.278604	-1.335028	1.378292
H	-5.315681	-0.137070	-2.015822
H	-6.579372	-0.917696	-1.066687
H	-5.104131	-1.798582	-1.458018
H	2.646974	2.495431	-0.050907
H	-0.603295	-1.494773	0.946332
H	-1.358996	1.612656	-1.918381
H	5.495178	1.441036	-0.415258
H	5.059210	3.037348	0.197576
H	4.632304	1.602873	1.125144
H	4.221742	1.984577	-2.624305
H	3.768289	3.561929	-1.979384
H	2.515210	2.452351	-2.528463
H	2.362363	-2.417720	1.687808
H	2.368733	-3.535766	0.324742
H	4.668315	-3.197424	1.100381
H	4.514868	-2.483497	-0.503630
H	4.541323	-1.451042	0.936512

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	1.917529
P2	O4	1.625479
P2	O3	1.582905
P2	O5	1.587919
O3	C13	1.456954
O4	C14	1.361616
O5	C19	1.440937
N6	C15	1.326980
N6	C12	1.323333
N7	C16	1.317429
N7	C12	1.332524
C8	C12	1.517321
C8	C9	1.532508
C8	C11	1.534120
C8	C10	1.526056
C9	H22	1.089888
C9	H23	1.092057
C9	H21	1.091806
C10	H24	1.090274
C10	H26	1.091730
C10	H25	1.090970
C11	H29	1.091959
C11	H28	1.091994
C11	H27	1.090603
C13	C18	1.511748
C13	C17	1.511507
C13	H30	1.093699
C14	C16	1.387713
C14	C15	1.383059
C15	H31	1.084191
C16	H32	1.085766
C17	H33	1.091315
C17	H34	1.090425
C17	H35	1.090298
C18	H37	1.090258
C18	H36	1.091315
C18	H38	1.090409
C19	H39	1.092002
C19	H40	1.088635
C19	C20	1.508489
C20	H42	1.090211
C20	H43	1.090606
C20	H41	1.090486

Solvation input


CPCM Dielectric	-0.01923507Eh
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	-1584.19605236	Eh
Nuclear Repulsion	1983.92271367	Eh
Electronic Energy	-3568.11876602	Eh
One Electron Energy	-6116.88575305	Eh
Two Electron Energy	2548.76698703	Eh
Potential Energy	-3163.10554378	Eh
Kinetic Energy	1578.90949143	Eh
Virial Ratio	2.00334824
Dispersion correction	-0.020485214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.37804	8.00605	1.62801
y	0.57241	-0.62894	-0.05653
z	-2.44768	1.77432	-0.67335
μ [Debye]			4.48035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19605236	Eh
Final Single Point Energy	-1584.21653757
CPCM Dielectric	-0.01923507	Eh
Nuclear Repulsion	1983.92271367	Eh
Dispersion correction	-0.020485214	Eh

Report data

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