Tebupirimfos_CONF123_octanol

Title:	Tebupirimfos_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393088
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_CONF123_octanol
S	2.047364	-0.118832	1.782384
P	1.993664	0.152400	-0.118396
O	3.174746	0.902915	-0.849389
O	0.731061	1.051634	-0.640014
O	1.869016	-1.147391	-1.023818
N	-2.473569	-0.509810	-1.175573
N	-2.461224	0.478445	0.954899
C	-4.447987	-0.757749	0.212734
C	-5.375240	-0.187217	-0.866790
C	-4.985738	-0.376522	1.588818
C	-4.409788	-2.286420	0.091019
C	-3.044182	-0.225118	-0.006030
C	3.923830	2.067135	-0.397203
C	-0.547748	0.619923	-0.415746
C	-1.236468	-0.097120	-1.380707
C	-1.221166	0.903260	0.755967
C	3.026368	3.169788	0.123638
C	4.996160	1.653550	0.588108
C	1.855663	-2.497384	-0.519190
C	0.455579	-2.960000	-0.204308
H	-6.388558	-0.569716	-0.728653
H	-5.049833	-0.464746	-1.869521
H	-5.425753	0.902537	-0.819015
H	-4.370309	-0.775346	2.396362
H	-5.046471	0.704346	1.721808
H	-5.992454	-0.780571	1.712389
H	-5.406521	-2.700924	0.253938
H	-3.742992	-2.731320	0.832836
H	-4.074471	-2.605255	-0.896190
H	4.400912	2.408882	-1.316216
H	-0.777834	-0.330907	-2.336347
H	-0.758050	1.488619	1.542928
H	2.531219	2.894509	1.056467
H	3.638358	4.049067	0.327547
H	2.271289	3.460580	-0.606473
H	5.658854	2.501140	0.766536
H	5.603496	0.836995	0.196435
H	4.575862	1.347660	1.545565
H	2.297708	-3.099240	-1.311910
H	2.500505	-2.573721	0.357494
H	0.003046	-2.368267	0.592380
H	-0.191144	-2.921014	-1.080998
H	0.494286	-3.996671	0.133749

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	1.920785
P2	O3	1.578790
P2	O5	1.588957
P2	O4	1.635504
O3	C13	1.456368
O4	C14	1.368219
O5	C19	1.441287
N6	C12	1.332096
N6	C15	1.320156
N7	C12	1.325981
N7	C16	1.325815
C8	C10	1.525817
C8	C11	1.533985
C8	C12	1.517307
C8	C9	1.533192
C9	H23	1.091970
C9	H22	1.090129
C9	H21	1.091879
C10	H25	1.090711
C10	H24	1.090844
C10	H26	1.091789
C11	H29	1.090264
C11	H27	1.091711
C11	H28	1.092175
C13	C17	1.514119
C13	H30	1.090405
C13	C18	1.513863
C14	C15	1.385509
C14	C16	1.380827
C15	H31	1.085472
C16	H32	1.084633
C17	H34	1.090524
C17	H35	1.089847
C17	H33	1.091385
C18	H36	1.090600
C18	H38	1.089469
C18	H37	1.090425
C19	C20	1.507780
C19	H39	1.089054
C19	H40	1.090974
C20	H42	1.090117
C20	H43	1.091085
C20	H41	1.090709

Solvation input


CPCM Dielectric	-0.01808454Eh
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	-1584.19110854	Eh
Nuclear Repulsion	2034.39854635	Eh
Electronic Energy	-3618.58965489	Eh
One Electron Energy	-6217.98316181	Eh
Two Electron Energy	2599.39350692	Eh
Potential Energy	-3163.10362875	Eh
Kinetic Energy	1578.91252021	Eh
Virial Ratio	2.00334318
Dispersion correction	-0.022529803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.54100	15.56397	1.02297
y	-4.87595	4.95198	0.07604
z	1.84586	-2.54956	-0.70370
μ [Debye]			3.16191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19110854	Eh
Final Single Point Energy	-1584.21363834
CPCM Dielectric	-0.01808454	Eh
Nuclear Repulsion	2034.39854635	Eh
Dispersion correction	-0.022529803	Eh

Report data

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