Tebupirimfos_CONF401_water

Title:	Tebupirimfos_CONF401_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392807
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_CONF401_water
S	3.517947	-0.560604	1.603576
P	1.928572	-0.260716	0.582187
O	1.633730	1.198823	0.039717
O	0.602733	-0.532437	1.485787
O	1.710354	-1.138359	-0.730424
N	-2.530990	1.065455	0.654148
N	-2.564029	-1.143775	-0.146645
C	-4.511664	0.249797	-0.542195
C	-5.044449	1.654555	-0.275095
C	-5.459801	-0.771588	0.096058
C	-4.452587	0.018634	-2.056850
C	-3.120432	0.055014	0.027209
C	2.664866	2.116118	-0.422070
C	-0.655771	-0.328107	0.969391
C	-1.304895	0.878753	1.123124
C	-1.342457	-1.336839	0.318386
C	3.272434	1.629082	-1.719747
C	1.991064	3.461726	-0.556191
C	2.083844	-2.534166	-0.791479
C	3.413560	-2.699520	-1.482142
H	-5.122731	1.869942	0.790816
H	-6.043980	1.747932	-0.703076
H	-4.420548	2.425282	-0.728103
H	-6.469348	-0.636667	-0.296090
H	-5.156128	-1.796549	-0.114577
H	-5.506150	-0.648716	1.179890
H	-5.440277	0.168290	-2.496420
H	-4.130333	-0.993443	-2.299949
H	-3.765659	0.717230	-2.538683
H	3.434627	2.164410	0.352623
H	-0.834996	1.707903	1.640793
H	-0.901023	-2.318854	0.182419
H	3.983195	2.371337	-2.082827
H	3.819300	0.693647	-1.594440
H	2.510143	1.489587	-2.487196
H	2.728854	4.208569	-0.847184
H	1.546795	3.781190	0.386557
H	1.212723	3.441750	-1.320502
H	2.103627	-2.970204	0.209159
H	1.286653	-3.024727	-1.347832
H	3.635522	-3.762735	-1.577489
H	3.398853	-2.270122	-2.483860
H	4.220081	-2.237920	-0.913381

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	1.912925
P2	O4	1.627321
P2	O5	1.593996
P2	O3	1.584759
O3	C13	1.455307
O4	C14	1.375590
O5	C19	1.446202
N6	C12	1.327210
N6	C15	1.325936
N7	C12	1.333006
N7	C16	1.321274
C8	C12	1.515813
C8	C9	1.525958
C8	C10	1.532827
C8	C11	1.533332
C9	H21	1.090269
C9	H22	1.091306
C9	H23	1.090178
C10	H26	1.091759
C10	H24	1.091407
C10	H25	1.089555
C11	H28	1.089608
C11	H29	1.091819
C11	H27	1.091398
C13	C18	1.510847
C13	H30	1.093167
C13	C17	1.513377
C14	C16	1.383071
C14	C15	1.378951
C15	H31	1.084563
C16	H32	1.085221
C17	H34	1.090781
C17	H33	1.089932
C17	H35	1.090653
C18	H37	1.090049
C18	H36	1.089397
C18	H38	1.091048
C19	H39	1.091695
C19	C20	1.507482
C19	H40	1.088895
C20	H43	1.089514
C20	H41	1.090314
C20	H42	1.089972

Solvation input


CPCM Dielectric	-0.02378155Eh
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	-1584.18566084	Eh
Nuclear Repulsion	2013.78752950	Eh
Electronic Energy	-3597.97319034	Eh
One Electron Energy	-6176.46340978	Eh
Two Electron Energy	2578.49021944	Eh
Potential Energy	-3163.10818187	Eh
Kinetic Energy	1578.92252103	Eh
Virial Ratio	2.00333337
Dispersion correction	-0.021406762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.88097	15.16501	0.28404
y	5.97530	-5.98239	-0.00710
z	-18.86668	17.43021	-1.43647
μ [Debye]			3.72197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18566084	Eh
Final Single Point Energy	-1584.2070676
CPCM Dielectric	-0.02378155	Eh
Nuclear Repulsion	2013.7875295	Eh
Dispersion correction	-0.021406762	Eh

Report data

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