Tebupirimfos_CONF167_water

Title:	Tebupirimfos_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392885
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_CONF167_water
S	1.964478	-1.221462	1.895426
P	1.866447	-0.896782	0.006566
O	1.866520	0.623762	-0.453549
O	0.564194	-1.499409	-0.764980
O	2.930295	-1.619125	-0.922820
N	-2.373771	0.532480	-1.257930
N	-2.615781	-0.668037	0.748431
C	-4.376585	0.895590	0.062779
C	-4.165580	2.412985	0.007219
C	-4.994024	0.530059	1.409639
C	-5.331818	0.470457	-1.059052
C	-3.042651	0.209625	-0.150352
C	1.913970	1.775105	0.436899
C	-0.663925	-0.925143	-0.546518
C	-1.189931	-0.018833	-1.450242
C	-1.433756	-1.238207	0.553668
C	2.715376	2.839436	-0.276162
C	0.506475	2.217237	0.769286
C	4.292545	-1.841296	-0.503155
C	5.089982	-0.563287	-0.408418
H	-3.459169	2.744754	0.770847
H	-5.111411	2.927472	0.184692
H	-3.788729	2.735229	-0.962698
H	-5.202121	-0.536445	1.493545
H	-4.353148	0.813908	2.245196
H	-5.940727	1.059678	1.527570
H	-5.486340	-0.610222	-1.063439
H	-4.958634	0.762376	-2.040511
H	-6.305108	0.943878	-0.918519
H	2.431502	1.477196	1.351687
H	-0.645318	0.253324	-2.348468
H	-1.100398	-1.963153	1.287665
H	3.725750	2.495698	-0.499711
H	2.234845	3.143405	-1.207115
H	2.795881	3.718848	0.362159
H	-0.036457	2.521296	-0.126731
H	0.547460	3.072819	1.443846
H	-0.057707	1.429999	1.271229
H	4.292058	-2.376527	0.448171
H	4.706720	-2.502703	-1.261038
H	6.131395	-0.816906	-0.208641
H	5.056043	0.003035	-1.338898
H	4.749501	0.076525	0.406977

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	1.919067
P2	O4	1.629204
P2	O5	1.586603
P2	O3	1.588635
O3	C13	1.456276
O4	C14	1.373238
O5	C19	1.442638
N6	C12	1.333553
N6	C15	1.320003
N7	C12	1.326770
N7	C16	1.326729
C8	C10	1.526065
C8	C9	1.533003
C8	C12	1.515042
C8	C11	1.533530
C9	H23	1.089310
C9	H21	1.091886
C9	H22	1.091233
C10	H25	1.090618
C10	H26	1.091169
C10	H24	1.089851
C11	H27	1.091679
C11	H29	1.091408
C11	H28	1.089837
C13	H30	1.092440
C13	C18	1.512284
C13	C17	1.511128
C14	C15	1.383762
C14	C16	1.378789
C15	H31	1.085119
C16	H32	1.084171
C17	H35	1.089633
C17	H34	1.090862
C17	H33	1.090406
C18	H38	1.090867
C18	H37	1.090290
C18	H36	1.090905
C19	C20	1.509367
C19	H40	1.087836
C19	H39	1.091556
C20	H43	1.090943
C20	H41	1.090309
C20	H42	1.089801

Solvation input


CPCM Dielectric	-0.02208349Eh
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	-1584.18549928	Eh
Nuclear Repulsion	2039.85330687	Eh
Electronic Energy	-3624.03880616	Eh
One Electron Energy	-6228.63932572	Eh
Two Electron Energy	2604.60051956	Eh
Potential Energy	-3163.11426125	Eh
Kinetic Energy	1578.92876197	Eh
Virial Ratio	2.00332931
Dispersion correction	-0.023130414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.74796	12.17100	1.42304
y	21.23919	-20.08280	1.15640
z	0.24702	-0.71356	-0.46654
μ [Debye]			4.80926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18549928	Eh
Final Single Point Energy	-1584.2086297
CPCM Dielectric	-0.02208349	Eh
Nuclear Repulsion	2039.85330687	Eh
Dispersion correction	-0.023130414	Eh

Report data

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