butamifos_CONF174_octanol

Title:	butamifos_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378640
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_CONF174_octanol
S	0.370894	1.598944	1.969584
P	0.740657	1.139039	0.137086
O	-0.589065	0.810743	-0.776950
O	1.358286	2.294689	-0.775843
O	-0.107364	-1.116128	-2.620781
O	-0.110092	-3.028321	-1.671151
N	1.691049	-0.179330	-0.092405
N	-0.492429	-1.885118	-1.770795
C	2.809369	-0.534446	0.789134
C	2.911351	-2.051700	0.899153
C	4.105324	0.100414	0.306942
C	1.705399	-2.695501	1.562944
C	-1.520109	-0.100233	-0.384500
C	0.817651	3.628980	-0.815234
C	-1.488218	-1.424186	-0.830602
C	-2.523904	0.289125	0.483388
C	-3.501723	-0.605644	0.909395
C	-2.440298	-2.334052	-0.395410
C	-3.441778	-1.923171	0.462791
C	1.952411	4.616123	-0.732175
C	-4.587583	-0.140505	1.826771
H	2.570339	-0.137402	1.778368
H	3.810484	-2.285257	1.475505
H	3.069719	-2.478106	-0.097114
H	1.872069	-0.407702	-1.065947
H	4.932239	-0.150505	0.972493
H	4.023149	1.187987	0.275441
H	4.367161	-0.246662	-0.695306
H	1.848576	-3.771116	1.674325
H	1.536469	-2.282265	2.559518
H	0.792000	-2.546001	0.987673
H	0.117320	3.781926	0.009227
H	0.265023	3.736445	-1.749820
H	-2.539957	1.315161	0.828118
H	-2.414686	-3.357196	-0.744456
H	-4.189831	-2.636956	0.782062
H	1.556606	5.629601	-0.804068
H	2.665800	4.478708	-1.545654
H	2.483771	4.528613	0.216008
H	-5.224714	0.594328	1.331308
H	-4.173625	0.342712	2.712650
H	-5.219325	-0.964593	2.153628

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	1.925172
P2	O3	1.646633
P2	O4	1.597007
P2	N7	1.641343
O3	C13	1.360418
O4	C14	1.440198
O5	N8	1.209172
O6	N8	1.209555
N7	C9	1.467603
N7	H25	1.016221
N8	C15	1.444997
C9	C10	1.524652
C9	H22	1.092412
C9	C11	1.521531
C10	H23	1.093239
C10	C12	1.519677
C10	H24	1.095194
C11	H26	1.090737
C11	H27	1.091128
C11	H28	1.092484
C12	H31	1.089764
C12	H29	1.090804
C12	H30	1.091999
C13	C16	1.382908
C13	C15	1.397453
C14	C20	1.506330
C14	H32	1.092516
C14	H33	1.091053
C15	C18	1.386977
C16	H34	1.082519
C16	C17	1.392201
C17	C21	1.495669
C17	C19	1.392453
C18	C19	1.381410
C18	H35	1.081348
C19	H36	1.082130
C20	H39	1.090437
C20	H37	1.090398
C20	H38	1.090667
C21	H40	1.091512
C21	H41	1.090707
C21	H42	1.088602

Solvation input


CPCM Dielectric	-0.02401119Eh
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	-1658.12472459	Eh
Nuclear Repulsion	2210.98607983	Eh
Electronic Energy	-3869.11080442	Eh
One Electron Energy	-6672.45869976	Eh
Two Electron Energy	2803.34789535	Eh
Potential Energy	-3310.85823749	Eh
Kinetic Energy	1652.73351291	Eh
Virial Ratio	2.00326200
Dispersion correction	-0.023238756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.16060	-11.16541	-1.00481
y	2.56274	-2.06996	0.49278
z	9.64280	-9.21940	0.42340
μ [Debye]			3.04140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12472459	Eh
Final Single Point Energy	-1658.14796334
CPCM Dielectric	-0.02401119	Eh
Nuclear Repulsion	2210.98607983	Eh
Dispersion correction	-0.023238756	Eh

Report data

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