butamifos_CONF520_water

Title:	butamifos_CONF520_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378596
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_CONF520_water
S	-0.123438	2.175678	2.204402
P	0.630309	1.125715	0.773692
O	-0.416908	0.730701	-0.441495
O	1.697835	1.869981	-0.150928
O	-0.339872	-2.598314	-2.557522
O	0.002499	-0.500392	-2.750806
N	1.347261	-0.255153	1.246946
N	-0.559328	-1.446904	-2.249278
C	2.047183	-1.232313	0.407950
C	3.532922	-1.296497	0.756607
C	1.401078	-2.602366	0.558084
C	4.306985	-0.006590	0.544671
C	-1.460965	-0.129013	-0.347486
C	1.387039	3.095903	-0.842460
C	-1.556671	-1.207842	-1.232489
C	-2.453344	0.038014	0.606152
C	-3.530777	-0.836004	0.691634
C	-2.620635	-2.097491	-1.146418
C	-3.602467	-1.907784	-0.197793
C	2.653280	3.899609	-0.983215
C	-4.608048	-0.604184	1.702012
H	1.950436	-0.905261	-0.629985
H	3.977001	-2.087691	0.147029
H	3.632912	-1.622874	1.796841
H	1.370637	-0.424823	2.243667
H	1.530895	-2.978582	1.574674
H	1.859443	-3.318954	-0.123116
H	0.332444	-2.571498	0.350087
H	4.246238	0.332536	-0.490708
H	3.945961	0.798686	1.183478
H	5.361707	-0.153782	0.777704
H	0.636607	3.659545	-0.283427
H	0.967330	2.846810	-1.818093
H	-2.386517	0.873155	1.290795
H	-2.690343	-2.928870	-1.833862
H	-4.434939	-2.597247	-0.150323
H	2.432319	4.822372	-1.519497
H	3.412493	3.358983	-1.548605
H	3.065515	4.167251	-0.010392
H	-4.251328	-0.005007	2.537901
H	-4.998397	-1.544059	2.090079
H	-5.445004	-0.069525	1.248714

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	1.928079
P2	O3	1.652083
P2	O4	1.596391
P2	N7	1.626280
O3	C13	1.355729
O4	C14	1.441421
O5	N8	1.211990
O6	N8	1.209572
N7	H25	1.011329
N7	C9	1.465826
N8	C15	1.444197
C9	C10	1.527449
C9	H22	1.092535
C9	C11	1.522182
C10	H24	1.094809
C10	H23	1.093060
C10	C12	1.519194
C11	H27	1.089785
C11	H26	1.091717
C11	H28	1.089125
C12	H31	1.090141
C12	H29	1.091195
C12	H30	1.089441
C13	C16	1.386412
C13	C15	1.398664
C14	H33	1.090900
C14	C20	1.506360
C14	H32	1.092409
C15	C18	1.389569
C16	H34	1.081972
C16	C17	1.389992
C17	C21	1.495031
C17	C19	1.394608
C18	C19	1.378359
C18	H35	1.081032
C19	H36	1.081953
C20	H38	1.090113
C20	H37	1.089915
C20	H39	1.089933
C21	H40	1.088564
C21	H42	1.091712
C21	H41	1.089189

Solvation input


CPCM Dielectric	-0.03018020Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1658.11270095	Eh
Nuclear Repulsion	2208.60679007	Eh
Electronic Energy	-3866.71949102	Eh
One Electron Energy	-6667.40334087	Eh
Two Electron Energy	2800.68384985	Eh
Potential Energy	-3310.84057240	Eh
Kinetic Energy	1652.72787145	Eh
Virial Ratio	2.00325815
Dispersion correction	-0.023875012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.95039	-13.94172	-0.99133
y	-2.19363	1.30219	-0.89144
z	5.60278	-4.73810	0.86469
μ [Debye]			4.03905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11270095	Eh
Final Single Point Energy	-1658.13657596
CPCM Dielectric	-0.0301802	Eh
Nuclear Repulsion	2208.60679007	Eh
Dispersion correction	-0.023875012	Eh

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