Tebupirimfos_CONF380_octanol

Title:	Tebupirimfos_CONF380_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392995
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_CONF380_octanol
S	1.780330	0.336686	2.428390
P	1.928787	-0.418571	0.674786
O	1.904426	0.608431	-0.539594
O	0.735070	-1.425141	0.208558
O	3.187838	-1.363961	0.522924
N	-2.288705	-0.043415	-1.197235
N	-2.664574	-0.554887	1.063218
C	-4.474428	0.444941	-0.260171
C	-5.250306	0.355184	1.050833
C	-5.204001	-0.369788	-1.335155
C	-4.401126	1.911904	-0.702462
C	-3.060401	-0.085541	-0.111891
C	2.319061	1.995669	-0.459652
C	-0.549296	-0.960812	0.103684
C	-1.044645	-0.473322	-1.094923
C	-1.417581	-0.990445	1.176530
C	3.829055	2.089419	-0.491011
C	1.655811	2.699661	-1.621534
C	3.427940	-2.340502	-0.515730
C	3.727158	-1.728378	-1.862114
H	-5.352557	-0.672893	1.400304
H	-6.256023	0.754762	0.906717
H	-4.779074	0.931070	1.848382
H	-5.271503	-1.425457	-1.064112
H	-6.222760	0.003069	-1.458890
H	-4.706816	-0.301905	-2.302975
H	-5.407509	2.317250	-0.824192
H	-3.881756	2.021993	-1.654682
H	-3.884301	2.528583	0.035903
H	1.943453	2.405326	0.481791
H	-0.425456	-0.441132	-1.985720
H	-1.107713	-1.380825	2.140089
H	4.236636	1.656410	-1.406107
H	4.129962	3.136794	-0.452471
H	4.286123	1.589423	0.364418
H	1.894463	3.762588	-1.589776
H	0.570022	2.601625	-1.579660
H	2.002960	2.306144	-2.578532
H	4.287191	-2.903407	-0.154621
H	2.584487	-3.029731	-0.572862
H	2.855995	-1.252422	-2.310568
H	4.535388	-0.999208	-1.800246
H	4.050015	-2.522894	-2.536016

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	1.915093
P2	O5	1.581782
P2	O4	1.629574
P2	O3	1.590612
O3	C13	1.450084
O4	C14	1.369743
O5	C19	1.445712
N6	C12	1.332389
N6	C15	1.320217
N7	C12	1.325838
N7	C16	1.325723
C8	C12	1.517521
C8	C9	1.526032
C8	C11	1.533941
C8	C10	1.533509
C9	H23	1.090774
C9	H22	1.091741
C9	H21	1.090655
C10	H26	1.090173
C10	H24	1.091997
C10	H25	1.091880
C11	H28	1.090224
C11	H27	1.091756
C11	H29	1.092055
C13	C17	1.513226
C13	H30	1.093259
C13	C18	1.511779
C14	C16	1.380506
C14	C15	1.385524
C15	H31	1.085334
C16	H32	1.084832
C17	H34	1.090424
C17	H35	1.091176
C17	H33	1.091339
C18	H37	1.091010
C18	H36	1.089852
C18	H38	1.091427
C19	H39	1.088841
C19	C20	1.508966
C19	H40	1.090740
C20	H42	1.090299
C20	H43	1.090704
C20	H41	1.089298

Solvation input


CPCM Dielectric	-0.02050402Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19500801	Eh
Nuclear Repulsion	2022.33322511	Eh
Electronic Energy	-3606.52823311	Eh
One Electron Energy	-6193.51574997	Eh
Two Electron Energy	2586.98751685	Eh
Potential Energy	-3163.09487301	Eh
Kinetic Energy	1578.89986501	Eh
Virial Ratio	2.00335369
Dispersion correction	-0.021969017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.36272	12.48823	1.12551
y	10.96675	-11.07464	-0.10789
z	-17.30446	15.20796	-2.09650
μ [Debye]			6.05445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19500801	Eh
Final Single Point Energy	-1584.21697702
CPCM Dielectric	-0.02050402	Eh
Nuclear Repulsion	2022.33322511	Eh
Dispersion correction	-0.021969017	Eh

Report data

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