Tebupirimfos_CONF439_water

Title:	Tebupirimfos_CONF439_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392793
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_CONF439_water
S	1.416474	0.466152	2.191240
P	1.793456	-0.065539	0.391109
O	3.121792	0.445352	-0.305852
O	0.697970	0.442641	-0.715568
O	1.850913	-1.641012	0.218865
N	-2.691903	0.978833	0.404235
N	-2.590889	-1.041148	-0.793404
C	-4.736269	-0.341302	0.104639
C	-5.419988	-0.277744	-1.266125
C	-5.351570	0.715863	1.016995
C	-4.963043	-1.723459	0.725373
C	-3.250202	-0.116268	-0.096878
C	3.731418	1.747901	-0.069007
C	-0.639266	0.244672	-0.492527
C	-1.393636	1.161722	0.209614
C	-1.295223	-0.867114	-0.987846
C	5.139793	1.649517	-0.607437
C	2.925702	2.843665	-0.731162
C	2.228627	-2.300041	-1.019799
C	3.665838	-2.750322	-0.971461
H	-5.265619	0.692337	-1.742986
H	-6.495724	-0.424629	-1.153725
H	-5.048178	-1.048410	-1.941186
H	-5.257845	1.721722	0.608376
H	-6.416183	0.508466	1.138246
H	-4.901737	0.712959	2.010240
H	-6.030384	-1.886153	0.885250
H	-4.466484	-1.812446	1.693615
H	-4.598176	-2.524484	0.083529
H	3.758993	1.907182	1.012006
H	-0.946226	2.064572	0.609851
H	-0.764075	-1.619874	-1.561415
H	5.143504	1.478884	-1.684967
H	5.664849	2.584856	-0.415094
H	5.698445	0.848192	-0.123719
H	3.445423	3.793551	-0.604168
H	1.935986	2.956790	-0.288429
H	2.813679	2.662622	-1.800859
H	1.556590	-3.152186	-1.103335
H	2.043112	-1.649589	-1.875654
H	3.853608	-3.389955	-0.109285
H	3.880835	-3.331696	-1.868653
H	4.361508	-1.912574	-0.944049

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	1.914493
P2	O4	1.638008
P2	O3	1.584689
P2	O5	1.585902
O3	C13	1.457523
O4	C14	1.370087
O5	C19	1.453023
N6	C15	1.325452
N6	C12	1.327425
N7	C16	1.321683
N7	C12	1.332383
C8	C9	1.533136
C8	C11	1.532023
C8	C12	1.516458
C8	C10	1.525971
C9	H21	1.091917
C9	H22	1.091520
C9	H23	1.089897
C10	H24	1.089728
C10	H26	1.090364
C10	H25	1.091383
C11	H29	1.089373
C11	H27	1.091443
C11	H28	1.091779
C13	H30	1.093032
C13	C17	1.510995
C13	C18	1.512721
C14	C15	1.379513
C14	C16	1.382638
C15	H31	1.084206
C16	H32	1.085241
C17	H34	1.089742
C17	H33	1.090963
C17	H35	1.090044
C18	H36	1.090193
C18	H38	1.090677
C18	H37	1.090114
C19	C20	1.506873
C19	H40	1.090867
C19	H39	1.088468
C20	H43	1.089280
C20	H42	1.090492
C20	H41	1.089833

Solvation input


CPCM Dielectric	-0.02610326Eh
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	-1584.18627504	Eh
Nuclear Repulsion	2000.97674647	Eh
Electronic Energy	-3585.16302151	Eh
One Electron Energy	-6150.99899360	Eh
Two Electron Energy	2565.83597209	Eh
Potential Energy	-3163.09965384	Eh
Kinetic Energy	1578.91337880	Eh
Virial Ratio	2.00333957
Dispersion correction	-0.021301974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.19850	8.81942	1.62092
y	-0.67138	0.67681	0.00543
z	-9.33204	7.28576	-2.04628
μ [Debye]			6.63535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18627504	Eh
Final Single Point Energy	-1584.20757701
CPCM Dielectric	-0.02610326	Eh
Nuclear Repulsion	2000.97674647	Eh
Dispersion correction	-0.021301974	Eh

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