butamifos_CONF170_octanol

Title:	butamifos_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378641
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_CONF170_octanol
S	0.344158	1.694235	1.937833
P	0.774786	1.126248	0.151409
O	-0.530571	0.797425	-0.801573
O	1.484413	2.194559	-0.801174
O	-0.022782	-1.393034	-2.377123
O	-0.075263	-3.116795	-1.116066
N	1.665429	-0.250746	0.030710
N	-0.448749	-2.010032	-1.429002
C	2.652260	-0.666306	1.035448
C	2.768352	-2.190164	1.035108
C	3.984096	0.043601	0.835180
C	3.359237	-2.802651	-0.227061
C	-1.515669	-0.035556	-0.369886
C	1.238135	3.611440	-0.739696
C	-1.494482	-1.407165	-0.633502
C	-2.563448	0.486306	0.366706
C	-3.598166	-0.321588	0.830049
C	-2.502651	-2.230706	-0.156417
C	-3.550982	-1.687176	0.561455
C	-0.078291	4.009224	-1.360344
C	-4.725779	0.283948	1.604371
H	2.246114	-0.373799	2.005301
H	1.774970	-2.608047	1.217419
H	3.383276	-2.475877	1.892854
H	1.944579	-0.476070	-0.920062
H	4.380406	-0.113947	-0.169637
H	4.728975	-0.314711	1.547780
H	3.876841	1.119603	0.983041
H	2.795686	-2.544658	-1.126298
H	4.393960	-2.494513	-0.385688
H	3.355728	-3.891235	-0.156102
H	2.070444	4.059182	-1.281121
H	1.299037	3.942892	0.299193
H	-2.568066	1.548113	0.578448
H	-2.485081	-3.291430	-0.366999
H	-4.343282	-2.335515	0.912282
H	-0.170529	3.638384	-2.381392
H	-0.133513	5.098085	-1.395486
H	-0.932329	3.657971	-0.781194
H	-4.356024	0.827095	2.475233
H	-5.427013	-0.473239	1.950864
H	-5.278323	0.999424	0.993029

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	1.923372
P2	N7	1.644362
P2	O4	1.597584
P2	O3	1.649320
O3	C13	1.360378
O4	C14	1.439439
O5	N8	1.208746
O6	N8	1.209275
N7	H25	1.016200
N7	C9	1.468341
N8	C15	1.445623
C9	C10	1.528274
C9	H22	1.091389
C9	C11	1.522453
C10	H24	1.093385
C10	H23	1.093010
C10	C12	1.522286
C11	H27	1.091344
C11	H28	1.091397
C11	H26	1.091577
C12	H31	1.090900
C12	H30	1.091221
C12	H29	1.092143
C13	C16	1.383022
C13	C15	1.396873
C14	H32	1.089198
C14	H33	1.092181
C14	C20	1.508779
C15	C18	1.386447
C16	H34	1.082723
C16	C17	1.392128
C17	C19	1.392551
C17	C21	1.495914
C18	C19	1.381942
C18	H35	1.081568
C19	H36	1.082203
C20	H37	1.090215
C20	H38	1.090827
C20	H39	1.090034
C21	H40	1.090930
C21	H42	1.091306
C21	H41	1.088632

Solvation input


CPCM Dielectric	-0.02364409Eh
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	-1658.12294659	Eh
Nuclear Repulsion	2219.53798084	Eh
Electronic Energy	-3877.66092744	Eh
One Electron Energy	-6689.72109647	Eh
Two Electron Energy	2812.06016903	Eh
Potential Energy	-3310.84578828	Eh
Kinetic Energy	1652.72284169	Eh
Virial Ratio	2.00326740
Dispersion correction	-0.023611686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.99289	-9.97506	-0.98217
y	2.08556	-1.40123	0.68434
z	4.96655	-4.59068	0.37587
μ [Debye]			3.18918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12294659	Eh
Final Single Point Energy	-1658.14655828
CPCM Dielectric	-0.02364409	Eh
Nuclear Repulsion	2219.53798084	Eh
Dispersion correction	-0.023611686	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License