Tebupirimfos_CONF312_octanol

Title:	Tebupirimfos_CONF312_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393014
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_CONF312_octanol
S	3.693071	-0.621198	1.341204
P	2.223883	-0.271457	0.165901
O	2.043213	1.182521	-0.440598
O	0.836331	-0.583909	0.959003
O	2.139451	-1.083165	-1.197340
N	-2.147829	0.097235	-1.018204
N	-2.720511	-0.361904	1.205226
C	-4.498536	0.141134	-0.414497
C	-4.680927	1.562084	-0.960664
C	-5.413471	-0.056000	0.790433
C	-4.873790	-0.871552	-1.503087
C	-3.039281	-0.054828	-0.045197
C	2.195680	2.383618	0.372561
C	-0.446702	-0.380707	0.543230
C	-0.864458	-0.064184	-0.742429
C	-1.440565	-0.519475	1.497364
C	3.501273	3.042792	-0.008274
C	0.986825	3.254098	0.119254
C	2.615880	-2.438852	-1.330652
C	1.749100	-3.438363	-0.606597
H	-4.070465	1.735501	-1.847122
H	-4.414855	2.315962	-0.216745
H	-5.724252	1.726180	-1.237685
H	-6.451227	0.096897	0.487241
H	-5.338565	-1.061991	1.204718
H	-5.198335	0.650977	1.592426
H	-4.755474	-1.899268	-1.153539
H	-4.263165	-0.748369	-2.397804
H	-5.918322	-0.740987	-1.792911
H	2.225351	2.100447	1.428719
H	-0.179021	0.059582	-1.571861
H	-1.185360	-0.769064	2.522609
H	3.508360	3.329578	-1.061173
H	3.645889	3.944332	0.587544
H	4.347986	2.381832	0.178459
H	0.910715	3.533216	-0.932890
H	1.070876	4.171214	0.703068
H	0.062243	2.757103	0.415461
H	2.609048	-2.624000	-2.403262
H	3.650615	-2.489852	-0.986540
H	1.804344	-3.329341	0.476960
H	0.705805	-3.365473	-0.915535
H	2.097873	-4.442768	-0.849826

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	1.913680
P2	O3	1.585728
P2	O4	1.628477
P2	O5	1.588844
O3	C13	1.458461
O4	C14	1.363940
O5	C19	1.443137
N6	C12	1.328365
N6	C15	1.322554
N7	C16	1.322284
N7	C12	1.326449
C8	C10	1.525721
C8	C12	1.517962
C8	C9	1.533187
C8	C11	1.533420
C9	H21	1.090204
C9	H23	1.091877
C9	H22	1.092036
C10	H26	1.090547
C10	H24	1.091898
C10	H25	1.090532
C11	H27	1.091963
C11	H29	1.091830
C11	H28	1.090209
C13	H30	1.093863
C13	C17	1.511330
C13	C18	1.511036
C14	C16	1.384699
C14	C15	1.388390
C15	H31	1.083097
C16	H32	1.085611
C17	H35	1.090257
C17	H33	1.091280
C17	H34	1.090269
C18	H38	1.090685
C18	H36	1.091195
C18	H37	1.090415
C19	H39	1.088494
C19	H40	1.091646
C19	C20	1.508173
C20	H43	1.090703
C20	H41	1.090428
C20	H42	1.090514

Solvation input


CPCM Dielectric	-0.01947434Eh
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	-1584.19459642	Eh
Nuclear Repulsion	2016.36462194	Eh
Electronic Energy	-3600.55921836	Eh
One Electron Energy	-6181.22671030	Eh
Two Electron Energy	2580.66749193	Eh
Potential Energy	-3163.09258191	Eh
Kinetic Energy	1578.89798548	Eh
Virial Ratio	2.00335463
Dispersion correction	-0.021776300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.11771	22.00214	-0.11556
y	7.23752	-6.97190	0.26562
z	-7.78304	7.17313	-0.60991
μ [Debye]			1.71624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19459642	Eh
Final Single Point Energy	-1584.21637272
CPCM Dielectric	-0.01947434	Eh
Nuclear Repulsion	2016.36462194	Eh
Dispersion correction	-0.021776300	Eh

Report data

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