butamifos_CONF520_octanol

Title:	butamifos_CONF520_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378625
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_CONF520_octanol
S	-0.106599	2.155937	2.210520
P	0.638340	1.115221	0.768014
O	-0.420615	0.714181	-0.431854
O	1.691487	1.863344	-0.168804
O	-0.373871	-2.618690	-2.561261
O	0.001592	-0.524503	-2.737469
N	1.373698	-0.258087	1.237669
N	-0.571775	-1.465957	-2.244360
C	2.073600	-1.238924	0.403722
C	3.560476	-1.297434	0.752093
C	1.427707	-2.608393	0.562567
C	4.327793	-0.002879	0.543412
C	-1.465031	-0.140802	-0.339077
C	1.376873	3.096422	-0.842789
C	-1.566399	-1.218654	-1.224572
C	-2.462898	0.035673	0.608473
C	-3.549207	-0.827431	0.688619
C	-2.638335	-2.098782	-1.142169
C	-3.624194	-1.900213	-0.199354
C	2.639501	3.908643	-0.970589
C	-4.633958	-0.582334	1.688426
H	1.973916	-0.917271	-0.636019
H	4.009364	-2.085120	0.140877
H	3.663568	-1.625750	1.791973
H	1.390519	-0.425561	2.234801
H	1.554210	-2.979165	1.582295
H	1.886326	-3.331596	-0.112893
H	0.359312	-2.578185	0.351736
H	4.264050	0.339418	-0.490837
H	3.962882	0.798761	1.185497
H	5.384368	-0.145893	0.774464
H	0.622483	3.650558	-0.278188
H	0.959845	2.859500	-1.823340
H	-2.392608	0.873355	1.289818
H	-2.711448	-2.930494	-1.829086
H	-4.462467	-2.583475	-0.157364
H	2.414912	4.839838	-1.491765
H	3.401733	3.380871	-1.544589
H	3.050748	4.162161	0.006834
H	-4.282654	0.022218	2.523160
H	-5.032294	-1.516689	2.082762
H	-5.465467	-0.047939	1.223805

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	1.928431
P2	O3	1.649819
P2	O4	1.595755
P2	N7	1.627053
O3	C13	1.352926
O4	C14	1.440041
O5	N8	1.211770
O6	N8	1.207577
N7	H25	1.011238
N7	C9	1.465391
N8	C15	1.445823
C9	C10	1.528262
C9	H22	1.092913
C9	C11	1.522450
C10	H24	1.095340
C10	H23	1.093405
C10	C12	1.519275
C11	H27	1.090688
C11	H26	1.092392
C11	H28	1.089417
C12	H31	1.090958
C12	H29	1.091284
C12	H30	1.089982
C13	C16	1.387347
C13	C15	1.398621
C14	H33	1.091570
C14	C20	1.506740
C14	H32	1.093136
C15	C18	1.389411
C16	H34	1.082073
C16	C17	1.389762
C17	C21	1.495450
C17	C19	1.394626
C18	C19	1.378495
C18	H35	1.081178
C19	H36	1.082272
C20	H38	1.090421
C20	H37	1.090499
C20	H39	1.090299
C21	H40	1.088889
C21	H42	1.092180
C21	H41	1.089583

Solvation input


CPCM Dielectric	-0.02544960Eh
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	-1658.12401032	Eh
Nuclear Repulsion	2206.00031037	Eh
Electronic Energy	-3864.12432069	Eh
One Electron Energy	-6662.06420683	Eh
Two Electron Energy	2797.93988614	Eh
Potential Energy	-3310.84090038	Eh
Kinetic Energy	1652.71689006	Eh
Virial Ratio	2.00327166
Dispersion correction	-0.023757424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.97891	-13.88030	-0.90139
y	-1.96395	1.17030	-0.79365
z	5.59297	-4.82067	0.77230
μ [Debye]			3.62937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12401032	Eh
Final Single Point Energy	-1658.14776775
CPCM Dielectric	-0.0254496	Eh
Nuclear Repulsion	2206.00031037	Eh
Dispersion correction	-0.023757424	Eh

Report data

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