butamifos_CONF494_octanol

Title:	butamifos_CONF494_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378626
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_CONF494_octanol
S	0.023001	2.760143	1.624912
P	0.664453	1.319301	0.515920
O	-0.465038	0.736584	-0.539749
O	1.778534	1.690884	-0.561021
O	0.215909	-0.937877	-2.461503
O	-1.495464	-1.842575	-3.353384
N	1.260812	0.044782	1.332676
N	-0.926105	-1.330446	-2.415944
C	1.883598	-1.169104	0.796683
C	3.337645	-1.278664	1.252122
C	1.086808	-2.396398	1.214520
C	4.240502	-0.143909	0.798587
C	-1.397658	-0.195187	-0.252806
C	1.591922	2.738582	-1.533211
C	-1.664193	-1.208889	-1.176776
C	-2.149884	-0.142311	0.914295
C	-3.130884	-1.086449	1.186599
C	-2.658899	-2.147590	-0.922787
C	-3.371973	-2.096923	0.254096
C	2.848051	3.568512	-1.597337
C	-3.918999	-1.025923	2.456004
H	1.865002	-1.094987	-0.292563
H	3.730476	-2.226541	0.874337
H	3.359559	-1.356777	2.344552
H	1.226178	0.118613	2.340755
H	1.077059	-2.505294	2.301446
H	1.529654	-3.300627	0.795080
H	0.053402	-2.342870	0.872565
H	3.936237	0.815338	1.217699
H	5.268100	-0.323830	1.117790
H	4.249580	-0.048042	-0.288660
H	0.737015	3.364523	-1.264625
H	1.374500	2.266028	-2.492355
H	-1.977221	0.664722	1.615799
H	-2.859870	-2.932272	-1.638652
H	-4.130834	-2.843738	0.448708
H	3.041304	4.068014	-0.647364
H	2.734951	4.336097	-2.363755
H	3.717498	2.963324	-1.856842
H	-3.696268	-0.127960	3.029875
H	-3.701517	-1.889734	3.086979
H	-4.990521	-1.042205	2.252692

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	1.928043
P2	O3	1.652194
P2	N7	1.627001
P2	O4	1.593440
O3	C13	1.349190
O4	C14	1.441405
O5	N8	1.208463
O6	N8	1.210471
N7	H25	1.011372
N7	C9	1.465834
N8	C15	1.447442
C9	H22	1.091923
C9	C10	1.527639
C9	C11	1.521747
C10	H23	1.093393
C10	H24	1.095438
C10	C12	1.519379
C11	H26	1.092411
C11	H27	1.090721
C11	H28	1.089829
C12	H31	1.091503
C12	H30	1.090972
C12	H29	1.090132
C13	C16	1.389520
C13	C15	1.397266
C14	C20	1.506903
C14	H33	1.091117
C14	H32	1.093072
C15	C18	1.391082
C16	H34	1.083154
C16	C17	1.388491
C17	C19	1.395974
C17	C21	1.495385
C18	C19	1.376988
C18	H35	1.081008
C19	H36	1.082348
C20	H39	1.090657
C20	H38	1.090585
C20	H37	1.090549
C21	H42	1.090761
C21	H40	1.088703
C21	H41	1.091603

Solvation input


CPCM Dielectric	-0.02549864Eh
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	-1658.12367742	Eh
Nuclear Repulsion	2208.36335100	Eh
Electronic Energy	-3866.48702841	Eh
One Electron Energy	-6666.70037187	Eh
Two Electron Energy	2800.21334345	Eh
Potential Energy	-3310.84499853	Eh
Kinetic Energy	1652.72132112	Eh
Virial Ratio	2.00326876
Dispersion correction	-0.023944685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.72856	-15.14143	-0.41287
y	-5.80956	4.35878	-1.45077
z	10.43990	-8.85185	1.58806
μ [Debye]			5.56714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12367742	Eh
Final Single Point Energy	-1658.1476221
CPCM Dielectric	-0.02549864	Eh
Nuclear Repulsion	2208.363351	Eh
Dispersion correction	-0.023944685	Eh

Report data

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