butamifos_CONF166_octanol

Title:	butamifos_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378642
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_CONF166_octanol
S	0.445200	1.573567	1.985150
P	0.767944	1.165324	0.133655
O	-0.588810	0.916438	-0.770455
O	1.423234	2.321388	-0.752099
O	-0.127938	-2.909410	-1.663465
O	-0.158190	-1.013994	-2.648210
N	1.649453	-0.190855	-0.159194
N	-0.523275	-1.772525	-1.780755
C	2.671282	-0.715001	0.753995
C	2.762573	-2.224605	0.545519
C	3.998736	0.004260	0.565172
C	3.739405	-2.910194	1.488381
C	-1.531454	0.013953	-0.385055
C	1.149993	3.722612	-0.569859
C	-1.516679	-1.307203	-0.839500
C	-2.527662	0.407346	0.490175
C	-3.517481	-0.478412	0.908435
C	-2.481248	-2.208036	-0.414798
C	-3.478143	-1.791065	0.446383
C	-0.202725	4.137190	-1.094930
C	-4.592759	-0.010116	1.837021
H	2.311272	-0.531685	1.768804
H	3.045695	-2.430571	-0.492334
H	1.764695	-2.647686	0.684889
H	1.878723	-0.344795	-1.137199
H	4.391259	-0.152545	-0.442413
H	4.749066	-0.345032	1.274536
H	3.884716	1.078549	0.718738
H	4.774372	-2.632527	1.286486
H	3.527558	-2.664238	2.531089
H	3.672413	-3.994197	1.389031
H	1.945315	4.230327	-1.113821
H	1.254528	3.975384	0.487604
H	-2.529047	1.429160	0.847818
H	-2.469501	-3.228196	-0.773598
H	-4.237531	-2.496869	0.756700
H	-1.021516	3.731103	-0.500979
H	-0.340839	3.837661	-2.134081
H	-0.275991	5.224610	-1.049810
H	-5.257498	-0.822493	2.125484
H	-5.197757	0.769307	1.370564
H	-4.166868	0.417948	2.745481

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	1.923242
P2	N7	1.643788
P2	O4	1.597013
P2	O3	1.649285
O3	C13	1.360731
O4	C14	1.439201
O5	N8	1.209362
O6	N8	1.208774
N7	H25	1.016246
N7	C9	1.467235
N8	C15	1.445454
C9	C10	1.526663
C9	H22	1.092268
C9	C11	1.521553
C10	H23	1.095317
C10	H24	1.092786
C10	C12	1.520928
C11	H28	1.091183
C11	H26	1.092653
C11	H27	1.090045
C12	H29	1.090421
C12	H31	1.090606
C12	H30	1.092068
C13	C16	1.383191
C13	C15	1.397209
C14	H32	1.089131
C14	H33	1.092268
C14	C20	1.509112
C15	C18	1.386458
C16	H34	1.082596
C16	C17	1.392570
C17	C21	1.495926
C17	C19	1.392156
C18	C19	1.381773
C18	H35	1.081481
C19	H36	1.082186
C20	H38	1.090242
C20	H39	1.090819
C20	H37	1.090001
C21	H41	1.091378
C21	H42	1.090835
C21	H40	1.088598

Solvation input


CPCM Dielectric	-0.02386096Eh
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	-1658.12345213	Eh
Nuclear Repulsion	2204.58799164	Eh
Electronic Energy	-3862.71144376	Eh
One Electron Energy	-6659.75337650	Eh
Two Electron Energy	2797.04193273	Eh
Potential Energy	-3310.85165281	Eh
Kinetic Energy	1652.72820068	Eh
Virial Ratio	2.00326445
Dispersion correction	-0.022755793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.83951	-10.82219	-0.98268
y	0.57139	-0.06609	0.50530
z	9.28751	-8.76362	0.52388
μ [Debye]			3.10833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12345213	Eh
Final Single Point Energy	-1658.14620792
CPCM Dielectric	-0.02386096	Eh
Nuclear Repulsion	2204.58799164	Eh
Dispersion correction	-0.022755793	Eh

Report data

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