butamifos_CONF523_octanol

Title:	butamifos_CONF523_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378624
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butamifos_CONF523_octanol
S	-0.122448	2.010231	2.276808
P	0.650513	1.071967	0.780256
O	-0.397016	0.671314	-0.429286
O	1.655688	1.904470	-0.137624
O	-0.348354	-2.721774	-2.432429
O	0.021207	-0.638096	-2.711790
N	1.455288	-0.279913	1.197057
N	-0.555088	-1.555833	-2.178805
C	2.161557	-1.227121	0.332057
C	3.659075	-1.241412	0.635589
C	1.566861	-2.618816	0.500324
C	4.378136	0.079346	0.419583
C	-1.470083	-0.149185	-0.345473
C	1.275664	3.146369	-0.758471
C	-1.568947	-1.257957	-1.191693
C	-2.502849	0.099200	0.546621
C	-3.617199	-0.728594	0.614573
C	-2.665686	-2.107360	-1.115165
C	-3.682726	-1.841295	-0.223524
C	2.500041	4.017312	-0.875006
C	-4.741304	-0.404293	1.546494
H	2.020432	-0.899241	-0.700300
H	4.114457	-2.008864	0.003787
H	3.803060	-1.576640	1.668252
H	1.489071	-0.473580	2.189439
H	0.488667	-2.620832	0.344185
H	1.753802	-2.997523	1.507964
H	2.014670	-3.319532	-0.204750
H	5.446197	-0.033285	0.609861
H	4.266044	0.436020	-0.605908
H	4.012505	0.858925	1.087737
H	0.507870	3.645290	-0.161812
H	0.852543	2.928985	-1.740702
H	-2.436745	0.964884	1.191964
H	-2.733425	-2.964832	-1.770498
H	-4.541389	-2.499114	-0.186797
H	2.228641	4.954368	-1.362243
H	3.276712	3.542732	-1.475935
H	2.914168	4.256551	0.104946
H	-4.416022	0.240733	2.361320
H	-5.179054	-1.305806	1.974360
H	-5.538193	0.118495	1.012907

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	1.928076
P2	O3	1.649494
P2	O4	1.595601
P2	N7	1.627564
O3	C13	1.353409
O4	C14	1.439508
O5	N8	1.210984
O6	N8	1.207655
N7	H25	1.011667
N7	C9	1.464324
N8	C15	1.446040
C9	C10	1.528037
C9	H22	1.092329
C9	C11	1.522758
C10	H24	1.095218
C10	H23	1.093403
C10	C12	1.519246
C11	H28	1.090259
C11	H27	1.092568
C11	H26	1.089443
C12	H29	1.090709
C12	H30	1.091519
C12	H31	1.089890
C13	C16	1.387131
C13	C15	1.398298
C14	H33	1.091359
C14	C20	1.507057
C14	H32	1.092901
C15	C18	1.389309
C16	H34	1.081779
C16	C17	1.389833
C17	C19	1.394562
C17	C21	1.495747
C18	C19	1.378472
C18	H35	1.081346
C19	H36	1.082302
C20	H38	1.090669
C20	H37	1.090473
C20	H39	1.090432
C21	H42	1.092270
C21	H40	1.088948
C21	H41	1.089688

Solvation input


CPCM Dielectric	-0.02519169Eh
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	-1658.12380309	Eh
Nuclear Repulsion	2203.09905397	Eh
Electronic Energy	-3861.22285706	Eh
One Electron Energy	-6656.29965245	Eh
Two Electron Energy	2795.07679539	Eh
Potential Energy	-3310.84292070	Eh
Kinetic Energy	1652.71911760	Eh
Virial Ratio	2.00327018
Dispersion correction	-0.023601945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.80450	-13.75506	-0.95057
y	-0.42283	-0.15894	-0.58178
z	4.69202	-4.06047	0.63155
μ [Debye]			3.25598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12380309	Eh
Final Single Point Energy	-1658.14740504
CPCM Dielectric	-0.02519169	Eh
Nuclear Repulsion	2203.09905397	Eh
Dispersion correction	-0.023601945	Eh

Report data

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