Tebupirimfos_CONF70_octanol

Title:	Tebupirimfos_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392937
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_octanol
S	1.718204	-0.308910	1.967570
P	1.860498	-0.337034	0.056012
O	2.071791	1.035052	-0.705757
O	0.548718	-0.891023	-0.730013
O	2.975012	-1.254140	-0.597811
N	-2.426957	0.938815	0.278942
N	-3.019039	-1.105060	-0.701915
C	-4.800529	0.358013	0.066507
C	-5.013148	1.679006	0.799936
C	-5.443631	-0.775334	0.873865
C	-5.460700	0.433604	-1.315900
C	-3.326081	0.054768	-0.121573
C	2.829684	2.154986	-0.178138
C	-0.739001	-0.522923	-0.483690
C	-1.141529	0.665211	0.098914
C	-1.745227	-1.394275	-0.875975
C	4.314165	1.874338	-0.273581
C	2.403626	3.362703	-0.981102
C	3.342715	-2.548276	-0.074710
C	4.629767	-2.458796	0.705532
H	-4.563897	1.673927	1.793925
H	-6.082765	1.858866	0.923584
H	-4.598815	2.526454	0.252676
H	-4.989774	-0.871850	1.862388
H	-6.507145	-0.575537	1.018154
H	-5.351898	-1.736286	0.367672
H	-6.526674	0.646277	-1.212939
H	-5.359805	-0.504636	-1.862359
H	-5.023827	1.226642	-1.926414
H	2.545131	2.291877	0.869087
H	-0.438355	1.422161	0.426836
H	-1.500624	-2.341074	-1.347876
H	4.870904	2.752010	0.056045
H	4.617964	1.041772	0.362739
H	4.610897	1.653827	-1.300108
H	2.903289	4.251570	-0.596562
H	1.328188	3.529772	-0.910160
H	2.669712	3.256348	-2.034193
H	2.538762	-2.959066	0.539734
H	3.453893	-3.193706	-0.945459
H	4.514432	-1.846041	1.599500
H	4.927900	-3.459433	1.020620
H	5.436114	-2.045727	0.098517

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	1.917053
P2	O4	1.626501
P2	O3	1.583527
P2	O5	1.584522
O3	C13	1.451563
O4	C14	1.361761
O5	C19	1.443478
N6	C15	1.326497
N6	C12	1.323018
N7	C12	1.332769
N7	C16	1.317778
C8	C11	1.533815
C8	C9	1.525827
C8	C12	1.517013
C8	C10	1.532933
C9	H21	1.090810
C9	H22	1.091659
C9	H23	1.090566
C10	H26	1.089989
C10	H25	1.091696
C10	H24	1.092007
C11	H29	1.092014
C11	H27	1.091848
C11	H28	1.090455
C13	C17	1.513789
C13	H30	1.093796
C13	C18	1.511574
C14	C16	1.387672
C14	C15	1.383155
C15	H31	1.083956
C16	H32	1.085794
C17	H34	1.091038
C17	H33	1.090376
C17	H35	1.091070
C18	H38	1.091382
C18	H37	1.090647
C18	H36	1.089779
C19	H39	1.092076
C19	H40	1.089561
C19	C20	1.507742
C20	H42	1.090614
C20	H41	1.089931
C20	H43	1.090545

Solvation input


CPCM Dielectric	-0.01927996Eh
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	-1584.19576178	Eh
Nuclear Repulsion	1988.07887493	Eh
Electronic Energy	-3572.27463672	Eh
One Electron Energy	-6125.21628256	Eh
Two Electron Energy	2552.94164584	Eh
Potential Energy	-3163.11358307	Eh
Kinetic Energy	1578.91782129	Eh
Virial Ratio	2.00334276
Dispersion correction	-0.020571399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.61729	9.24540	1.62812
y	8.17310	-8.18268	-0.00958
z	-1.30305	0.67243	-0.63062
μ [Debye]			4.43800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19576178	Eh
Final Single Point Energy	-1584.21633318
CPCM Dielectric	-0.01927996	Eh
Nuclear Repulsion	1988.07887493	Eh
Dispersion correction	-0.020571399	Eh

Report data

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