butamifos_CONF42_octanol

Title:	butamifos_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378628
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_CONF42_octanol
S	0.730368	1.979742	1.895104
P	0.883109	1.211372	0.133315
O	-0.537995	0.891827	-0.635284
O	1.508118	2.174531	-0.979870
O	-1.404001	-2.111100	-3.195965
O	0.132458	-0.771302	-2.584113
N	1.668103	-0.220052	0.059483
N	-0.895330	-1.377214	-2.380240
C	2.742020	-0.636751	0.961143
C	2.601210	-2.125110	1.263613
C	4.106922	-0.287617	0.388097
C	1.289503	-2.485603	1.942653
C	-1.358921	-0.125202	-0.270153
C	1.355179	3.606002	-0.961217
C	-1.563679	-1.230380	-1.104747
C	-2.080132	-0.034252	0.910047
C	-2.970453	-1.028778	1.297929
C	-2.458814	-2.226449	-0.728569
C	-3.139443	-2.134921	0.466355
C	-0.040201	4.058960	-1.316282
C	-3.756064	-0.889132	2.562089
H	2.602406	-0.085645	1.893772
H	3.437630	-2.416421	1.904452
H	2.715651	-2.697000	0.336447
H	1.676950	-0.680861	-0.844174
H	4.903662	-0.586080	1.071049
H	4.196948	0.786882	0.221095
H	4.278410	-0.792041	-0.565537
H	0.430620	-2.283330	1.301483
H	1.262268	-3.544841	2.201652
H	1.151754	-1.918306	2.865445
H	2.075942	3.970493	-1.692014
H	1.650631	3.986765	0.018817
H	-1.946641	0.842785	1.530244
H	-2.614559	-3.084713	-1.366480
H	-3.818603	-2.927928	0.750871
H	-0.770834	3.778352	-0.556946
H	-0.362782	3.660325	-2.278244
H	-0.047147	5.147574	-1.387586
H	-4.044135	-1.859494	2.964192
H	-4.674583	-0.327916	2.375847
H	-3.197004	-0.350244	3.326078

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	1.928114
P2	N7	1.634210
P2	O4	1.599216
P2	O3	1.646934
O3	C13	1.357051
O4	C14	1.439739
O5	N8	1.209439
O6	N8	1.210389
N7	C9	1.462849
N7	H25	1.014406
N8	C15	1.447457
C9	C11	1.520932
C9	C10	1.525296
C9	H22	1.092248
C10	C12	1.520403
C10	H23	1.093222
C10	H24	1.095350
C11	H27	1.091120
C11	H26	1.091008
C11	H28	1.092369
C12	H29	1.090731
C12	H31	1.091946
C12	H30	1.090783
C13	C16	1.386106
C13	C15	1.399961
C14	H33	1.092126
C14	H32	1.089228
C14	C20	1.509413
C15	C18	1.391018
C16	H34	1.082432
C16	C17	1.390038
C17	C19	1.394140
C17	C21	1.494920
C18	C19	1.378215
C18	H35	1.080650
C19	H36	1.082159
C20	H38	1.090110
C20	H39	1.090969
C20	H37	1.090485
C21	H40	1.089162
C21	H41	1.092395
C21	H42	1.089324

Solvation input


CPCM Dielectric	-0.02274526Eh
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	-1658.12322019	Eh
Nuclear Repulsion	2216.93524147	Eh
Electronic Energy	-3875.05846166	Eh
One Electron Energy	-6684.19680460	Eh
Two Electron Energy	2809.13834295	Eh
Potential Energy	-3310.85526211	Eh
Kinetic Energy	1652.73204192	Eh
Virial Ratio	2.00326198
Dispersion correction	-0.023160261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.40852	-8.03014	-0.62162
y	-3.21541	2.63928	-0.57613
z	13.28800	-12.13750	1.15050
μ [Debye]			3.63217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12322019	Eh
Final Single Point Energy	-1658.14638045
CPCM Dielectric	-0.02274526	Eh
Nuclear Repulsion	2216.93524147	Eh
Dispersion correction	-0.023160261	Eh

Report data

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