butamifos_CONF447_octanol

Title:	butamifos_CONF447_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378627
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_CONF447_octanol
S	-0.083295	2.654172	1.603329
P	0.614533	1.251677	0.478965
O	-0.480810	0.655526	-0.604278
O	1.731365	1.664217	-0.580247
O	-1.492919	-1.784545	-3.496253
O	0.243810	-1.069962	-2.484899
N	1.230764	-0.020662	1.285624
N	-0.927448	-1.366554	-2.511051
C	1.903315	-1.205213	0.745378
C	3.329383	-1.303489	1.284791
C	1.103994	-2.458442	1.069875
C	4.227256	-0.130275	0.929016
C	-1.438614	-0.259511	-0.346397
C	1.597249	2.824622	-1.427446
C	-1.707345	-1.245698	-1.298385
C	-2.217893	-0.213908	0.803022
C	-3.234024	-1.134782	1.023617
C	-2.737467	-2.157790	-1.098887
C	-3.481397	-2.113246	0.059314
C	2.514012	3.922957	-0.952533
C	-4.063876	-1.074486	2.266521
H	1.951777	-1.091822	-0.339367
H	3.767315	-2.226744	0.896051
H	3.287559	-1.423583	2.372835
H	1.172271	0.035328	2.293545
H	1.022216	-2.600928	2.149825
H	1.590363	-3.341980	0.654366
H	0.095344	-2.409792	0.660047
H	4.294947	0.009515	-0.151334
H	3.873645	0.803814	1.366246
H	5.239581	-0.297811	1.299509
H	0.561495	3.170395	-1.455536
H	1.860334	2.495273	-2.432536
H	-2.042258	0.570107	1.529209
H	-2.938394	-2.919727	-1.839175
H	-4.267934	-2.840456	0.214779
H	2.460405	4.762740	-1.646551
H	3.551203	3.588369	-0.912681
H	2.224664	4.283537	0.034706
H	-3.990738	-2.006508	2.829138
H	-5.117792	-0.932009	2.022072
H	-3.756995	-0.260531	2.921000

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	1.928251
P2	O3	1.651844
P2	O4	1.593560
P2	N7	1.627663
O3	C13	1.349512
O4	C14	1.443008
O5	N8	1.210412
O6	N8	1.208510
N7	C9	1.465384
N7	H25	1.011168
N8	C15	1.446860
C9	C11	1.521445
C9	H22	1.091732
C9	C10	1.527840
C10	H24	1.095450
C10	C12	1.519600
C10	H23	1.093299
C11	H26	1.092374
C11	H27	1.090799
C11	H28	1.089817
C12	H29	1.091457
C12	H31	1.090933
C12	H30	1.090290
C13	C16	1.389431
C13	C15	1.396804
C14	H33	1.089904
C14	C20	1.507427
C14	H32	1.092307
C15	C18	1.390274
C16	H34	1.082993
C16	C17	1.388954
C17	C21	1.495694
C17	C19	1.395874
C18	C19	1.377260
C18	H35	1.081178
C19	H36	1.082425
C20	H38	1.090551
C20	H37	1.090766
C20	H39	1.090129
C21	H42	1.088596
C21	H41	1.091235
C21	H40	1.091124

Solvation input


CPCM Dielectric	-0.02523697Eh
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	-1658.12309837	Eh
Nuclear Repulsion	2205.36607436	Eh
Electronic Energy	-3863.48917272	Eh
One Electron Energy	-6660.80687009	Eh
Two Electron Energy	2797.31769737	Eh
Potential Energy	-3310.84322285	Eh
Kinetic Energy	1652.72012448	Eh
Virial Ratio	2.00326914
Dispersion correction	-0.023752929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.22268	-14.63044	-0.40776
y	-4.50649	3.21265	-1.29384
z	12.03144	-10.43660	1.59484
μ [Debye]			5.32189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12309837	Eh
Final Single Point Energy	-1658.14685129
CPCM Dielectric	-0.02523697	Eh
Nuclear Repulsion	2205.36607436	Eh
Dispersion correction	-0.023752929	Eh

Report data

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