Tebupirimfos_CONF299_water

Title:	Tebupirimfos_CONF299_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392847
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_CONF299_water
S	1.752782	0.486530	1.926964
P	1.761884	0.557889	0.007817
O	2.830434	1.483972	-0.703805
O	0.474962	1.260956	-0.696080
O	1.862021	-0.847013	-0.735516
N	-2.701007	0.536851	0.866499
N	-2.556532	-0.649523	-1.158141
C	-4.543347	-0.917119	0.257403
C	-5.040234	-1.794253	-0.887989
C	-5.555075	0.207697	0.499921
C	-4.416409	-1.773744	1.523449
C	-3.187074	-0.310229	-0.040972
C	4.243771	1.398902	-0.352338
C	-0.771004	0.726843	-0.469259
C	-1.504598	1.054967	0.657087
C	-1.349174	-0.142171	-1.369784
C	5.012858	1.163920	-1.630978
C	4.624550	2.677697	0.356357
C	1.881329	-2.128945	-0.069462
C	0.492418	-2.664539	0.162613
H	-6.022099	-2.196498	-0.633313
H	-4.378880	-2.639481	-1.077547
H	-5.146001	-1.234476	-1.817713
H	-5.270446	0.836935	1.342268
H	-5.657225	0.845876	-0.379828
H	-6.536689	-0.216189	0.718053
H	-5.378426	-2.230870	1.762008
H	-4.106520	-1.182173	2.384696
H	-3.691052	-2.578737	1.388016
H	4.396326	0.552033	0.322959
H	-1.120977	1.753922	1.391797
H	-0.837162	-0.424649	-2.283274
H	4.703542	0.237974	-2.116067
H	4.878768	1.988325	-2.332517
H	6.076096	1.083963	-1.406080
H	4.473703	3.546058	-0.286581
H	5.677804	2.643273	0.634179
H	4.042966	2.812512	1.268219
H	2.445970	-2.780743	-0.733745
H	2.431798	-2.044582	0.867987
H	-0.054648	-2.785000	-0.771984
H	0.570695	-3.646651	0.630265
H	-0.086000	-2.023322	0.829227

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	1.920495
P2	O3	1.582983
P2	O4	1.626635
P2	O5	1.592583
O3	C13	1.458865
O4	C14	1.374466
O5	C19	1.444767
N6	C15	1.320489
N6	C12	1.333158
N7	C12	1.326940
N7	C16	1.326617
C8	C11	1.533881
C8	C9	1.525839
C8	C12	1.515526
C8	C10	1.532194
C9	H22	1.089831
C9	H23	1.090378
C9	H21	1.091201
C10	H25	1.091634
C10	H24	1.089267
C10	H26	1.091250
C11	H28	1.089832
C11	H27	1.091490
C11	H29	1.092016
C13	C18	1.510814
C13	C17	1.510507
C13	H30	1.093840
C14	C15	1.383648
C14	C16	1.378554
C15	H31	1.084206
C16	H32	1.084626
C17	H34	1.090771
C17	H35	1.089701
C17	H33	1.090121
C18	H37	1.089823
C18	H36	1.090951
C18	H38	1.089912
C19	C20	1.506583
C19	H39	1.088546
C19	H40	1.090387
C20	H43	1.090917
C20	H42	1.090582
C20	H41	1.089616

Solvation input


CPCM Dielectric	-0.02254878Eh
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	-1584.18537271	Eh
Nuclear Repulsion	2019.71091761	Eh
Electronic Energy	-3603.89629032	Eh
One Electron Energy	-6188.45034125	Eh
Two Electron Energy	2584.55405093	Eh
Potential Energy	-3163.11978417	Eh
Kinetic Energy	1578.93441147	Eh
Virial Ratio	2.00332564
Dispersion correction	-0.022080483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.96402	10.48205	1.51803
y	-10.99142	10.01814	-0.97328
z	-0.83751	0.17221	-0.66529
μ [Debye]			4.88548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18537271	Eh
Final Single Point Energy	-1584.20745319
CPCM Dielectric	-0.02254878	Eh
Nuclear Repulsion	2019.71091761	Eh
Dispersion correction	-0.022080483	Eh

Report data

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