Tebupirimfos_CONF301_water

Title:	Tebupirimfos_CONF301_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392845
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_CONF301_water
S	3.689995	-0.485729	1.411125
P	2.236699	-0.315956	0.175555
O	1.840707	1.115515	-0.379995
O	0.877084	-0.893753	0.867087
O	2.365922	-1.057656	-1.224559
N	-2.114904	-0.264018	-1.104378
N	-2.602217	-0.085177	1.183556
C	-4.383354	0.315147	-0.456962
C	-4.376300	1.662553	-1.189937
C	-5.268423	0.427095	0.780891
C	-4.957552	-0.764119	-1.380488
C	-2.952945	-0.035633	-0.095877
C	1.750253	2.284380	0.491610
C	-0.403456	-0.599005	0.482216
C	-0.853643	-0.548939	-0.827085
C	-1.338507	-0.359032	1.469856
C	2.973139	3.140257	0.255811
C	0.455145	2.990664	0.164182
C	2.968649	-2.363517	-1.359351
C	2.139269	-3.462426	-0.741058
H	-5.395748	1.949975	-1.453364
H	-3.795097	1.619597	-2.111036
H	-3.959516	2.453829	-0.563768
H	-5.314814	-0.509028	1.338209
H	-4.931482	1.207499	1.462795
H	-6.285600	0.676310	0.473945
H	-4.399076	-0.843468	-2.312175
H	-5.991703	-0.523133	-1.632692
H	-4.954226	-1.744066	-0.899424
H	1.729955	1.952704	1.533641
H	-0.201795	-0.743982	-1.670299
H	-1.056293	-0.393263	2.516714
H	3.027399	3.471721	-0.782147
H	2.928474	4.025322	0.890234
H	3.888931	2.601473	0.498814
H	0.430077	3.308681	-0.879025
H	0.363832	3.879744	0.787673
H	-0.411555	2.358485	0.358711
H	3.063068	-2.507701	-2.433504
H	3.972700	-2.337871	-0.932347
H	1.112306	-3.446175	-1.106649
H	2.575374	-4.422766	-1.016724
H	2.126116	-3.411780	0.347544

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	1.915078
P2	O3	1.585735
P2	O4	1.631140
P2	O5	1.589697
O3	C13	1.460864
O4	C14	1.369228
O5	C19	1.444549
N6	C15	1.322441
N6	C12	1.330995
N7	C12	1.327559
N7	C16	1.324359
C8	C12	1.516410
C8	C9	1.533886
C8	C10	1.525831
C8	C11	1.532129
C9	H23	1.091748
C9	H22	1.089984
C9	H21	1.091457
C10	H25	1.089749
C10	H26	1.091317
C10	H24	1.090450
C11	H29	1.091664
C11	H28	1.091398
C11	H27	1.089143
C13	H30	1.093732
C13	C18	1.511076
C13	C17	1.511151
C14	C15	1.385440
C14	C16	1.381065
C15	H31	1.083493
C16	H32	1.084771
C17	H33	1.090949
C17	H34	1.089875
C17	H35	1.089960
C18	H36	1.090891
C18	H37	1.089744
C18	H38	1.090257
C19	H40	1.091379
C19	H39	1.087892
C19	C20	1.509224
C20	H43	1.089859
C20	H42	1.090152
C20	H41	1.090217

Solvation input


CPCM Dielectric	-0.02339814Eh
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	-1584.18465708	Eh
Nuclear Repulsion	2030.30562133	Eh
Electronic Energy	-3614.49027841	Eh
One Electron Energy	-6209.10059737	Eh
Two Electron Energy	2594.61031896	Eh
Potential Energy	-3163.09033399	Eh
Kinetic Energy	1578.90567691	Eh
Virial Ratio	2.00334344
Dispersion correction	-0.022562197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.86147	22.55190	-0.30957
y	8.54377	-8.35718	0.18659
z	-7.54806	6.94278	-0.60528
μ [Debye]			1.79194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18465708	Eh
Final Single Point Energy	-1584.20721928
CPCM Dielectric	-0.02339814	Eh
Nuclear Repulsion	2030.30562133	Eh
Dispersion correction	-0.022562197	Eh

Report data

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