Tebupirimfos_CONF70_water

Title:	Tebupirimfos_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392758
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_CONF70_water
S	1.701977	-0.325545	1.947142
P	1.855049	-0.350530	0.036459
O	2.067749	1.024594	-0.720641
O	0.546316	-0.903195	-0.756628
O	2.974201	-1.264166	-0.614600
N	-2.422588	0.941070	0.257263
N	-3.024489	-1.115094	-0.696043
C	-4.797795	0.360325	0.068905
C	-5.008610	1.680725	0.803889
C	-5.444533	-0.768129	0.879580
C	-5.462124	0.443059	-1.310971
C	-3.326441	0.052231	-0.125680
C	2.821380	2.141746	-0.176041
C	-0.742605	-0.530768	-0.503285
C	-1.138177	0.663585	0.068161
C	-1.750929	-1.405575	-0.876579
C	4.306040	1.861345	-0.262264
C	2.400786	3.355932	-0.970891
C	3.359501	-2.548205	-0.074076
C	4.640873	-2.428882	0.710830
H	-4.558604	1.674294	1.797132
H	-6.078363	1.856159	0.929393
H	-4.599633	2.529356	0.255435
H	-4.973227	-0.876489	1.858383
H	-6.501208	-0.549917	1.043260
H	-5.379572	-1.726930	0.366494
H	-6.522290	0.678936	-1.202412
H	-5.384804	-0.499021	-1.853608
H	-5.009507	1.224333	-1.924704
H	2.526861	2.267526	0.869353
H	-0.432442	1.425312	0.378301
H	-1.510343	-2.357105	-1.339462
H	4.858590	2.734545	0.084467
H	4.603272	1.019432	0.364638
H	4.610560	1.656314	-1.289382
H	2.899695	4.239608	-0.574726
H	1.325212	3.521849	-0.903857
H	2.674404	3.257952	-2.022538
H	2.557944	-2.961381	0.540966
H	3.484115	-3.200848	-0.936744
H	4.512507	-1.802363	1.593111
H	4.948298	-3.420479	1.043582
H	5.444910	-2.016717	0.100889

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	1.916968
P2	O4	1.627024
P2	O5	1.584648
P2	O3	1.584111
O3	C13	1.453471
O4	C14	1.365358
O5	C19	1.445468
N6	C15	1.327580
N6	C12	1.324247
N7	C12	1.333843
N7	C16	1.318684
C8	C11	1.533700
C8	C9	1.525811
C8	C12	1.515806
C8	C10	1.532603
C9	H21	1.090449
C9	H22	1.091284
C9	H23	1.090064
C10	H26	1.089393
C10	H25	1.091316
C10	H24	1.091754
C11	H29	1.091751
C11	H27	1.091501
C11	H28	1.089930
C13	C17	1.513365
C13	H30	1.093348
C13	C18	1.510938
C14	C16	1.386129
C14	C15	1.381849
C15	H31	1.083733
C16	H32	1.085151
C17	H34	1.090949
C17	H33	1.089960
C17	H35	1.090753
C18	H36	1.089376
C18	H38	1.091068
C18	H37	1.090358
C19	H39	1.091552
C19	H40	1.088884
C19	C20	1.507392
C20	H42	1.090183
C20	H41	1.089690
C20	H43	1.090130

Solvation input


CPCM Dielectric	-0.02221454Eh
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	-1584.18525073	Eh
Nuclear Repulsion	1989.02745413	Eh
Electronic Energy	-3573.21270487	Eh
One Electron Energy	-6127.20307545	Eh
Two Electron Energy	2553.99037058	Eh
Potential Energy	-3163.11018018	Eh
Kinetic Energy	1578.92492945	Eh
Virial Ratio	2.00333158
Dispersion correction	-0.020606402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.54450	9.19761	1.65312
y	8.35899	-8.35878	0.00021
z	-1.01527	0.40765	-0.60761
μ [Debye]			4.47674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18525073	Eh
Final Single Point Energy	-1584.20585713
CPCM Dielectric	-0.02221454	Eh
Nuclear Repulsion	1989.02745413	Eh
Dispersion correction	-0.020606402	Eh

Report data

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