Tebupirimfos_CONF111_octanol

Title:	Tebupirimfos_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393095
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_CONF111_octanol
S	1.637365	-0.350255	1.967676
P	1.856052	-0.253686	0.065398
O	2.111785	1.170313	-0.583067
O	0.578200	-0.747863	-0.810642
O	2.998587	-1.132971	-0.595717
N	-2.458408	0.938126	0.238949
N	-2.983109	-1.129447	-0.731479
C	-4.798551	0.328739	0.057253
C	-5.140221	1.613952	-0.706424
C	-5.042008	0.549314	1.554584
C	-5.696521	-0.801604	-0.435739
C	-3.329482	0.016189	-0.161226
C	2.907735	2.209047	0.053404
C	-0.725251	-0.455943	-0.540957
C	-1.170809	0.717361	0.050314
C	-1.693401	-1.369107	-0.913952
C	4.376961	1.846786	0.023095
C	2.603877	3.487686	-0.692307
C	3.250211	-2.502118	-0.209252
C	4.732931	-2.699240	-0.043436
H	-4.541926	2.458703	-0.364970
H	-6.191234	1.870323	-0.558894
H	-4.976952	1.498335	-1.779923
H	-4.429683	1.360019	1.949633
H	-6.088269	0.807856	1.729980
H	-4.823508	-0.350228	2.133808
H	-6.741316	-0.536878	-0.262431
H	-5.503958	-1.738758	0.087634
H	-5.577609	-0.986600	-1.503813
H	2.569025	2.299612	1.089279
H	-0.491825	1.500426	0.368286
H	-1.416153	-2.308843	-1.381019
H	4.959473	2.667092	0.443964
H	4.596537	0.960305	0.619335
H	4.724213	1.676557	-0.996964
H	3.131170	4.316008	-0.218609
H	1.538641	3.720137	-0.673445
H	2.930074	3.432570	-1.732166
H	2.725204	-2.735574	0.719465
H	2.846045	-3.141814	-0.994424
H	5.127851	-2.083355	0.764831
H	4.929181	-3.742807	0.204394
H	5.276262	-2.466599	-0.959496

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	1.917241
P2	O4	1.626211
P2	O5	1.586065
P2	O3	1.585459
O3	C13	1.455198
O4	C14	1.362693
O5	C19	1.444726
N6	C15	1.319936
N6	C12	1.329992
N7	C16	1.324417
N7	C12	1.325762
C8	C9	1.533530
C8	C10	1.532946
C8	C11	1.525473
C8	C12	1.517756
C9	H23	1.091982
C9	H22	1.091842
C9	H21	1.090024
C10	H24	1.090068
C10	H25	1.091911
C10	H26	1.091979
C11	H27	1.091656
C11	H28	1.090531
C11	H29	1.090480
C13	C17	1.513531
C13	H30	1.093601
C13	C18	1.511070
C14	C16	1.382139
C14	C15	1.387359
C15	H31	1.084120
C16	H32	1.085413
C17	H34	1.090671
C17	H33	1.090575
C17	H35	1.090909
C18	H36	1.090204
C18	H38	1.091214
C18	H37	1.090466
C19	C20	1.504929
C19	H40	1.090439
C19	H39	1.092085
C20	H43	1.090182
C20	H42	1.090397
C20	H41	1.090216

Solvation input


CPCM Dielectric	-0.01930859Eh
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	-1584.19633041	Eh
Nuclear Repulsion	1983.44586750	Eh
Electronic Energy	-3567.64219791	Eh
One Electron Energy	-6115.95313437	Eh
Two Electron Energy	2548.31093646	Eh
Potential Energy	-3163.11199614	Eh
Kinetic Energy	1578.91566574	Eh
Virial Ratio	2.00334449
Dispersion correction	-0.020279528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.90749	8.54064	1.63315
y	7.47933	-7.42330	0.05603
z	-1.47661	0.86558	-0.61103
μ [Debye]			4.43445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19633041	Eh
Final Single Point Energy	-1584.21660994
CPCM Dielectric	-0.01930859	Eh
Nuclear Repulsion	1983.4458675	Eh
Dispersion correction	-0.020279528	Eh

Report data

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