butamifos_CONF124_octanol

Title:	butamifos_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378643
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_CONF124_octanol
S	0.339745	1.575345	1.924277
P	0.732166	1.141085	0.090102
O	-0.587555	0.780359	-0.830466
O	1.306305	2.319552	-0.822020
O	-0.087210	-3.055188	-1.736328
O	-0.078783	-1.132870	-2.668675
N	1.721717	-0.144245	-0.144508
N	-0.467526	-1.909616	-1.826958
C	2.804572	-0.530512	0.766688
C	2.849081	-2.048970	0.899352
C	4.131901	0.050900	0.304213
C	1.603071	-2.639660	1.538295
C	-1.506464	-0.137727	-0.431936
C	0.673917	3.615423	-0.881481
C	-1.467096	-1.459491	-0.884459
C	-2.503918	0.239139	0.448812
C	-3.466038	-0.666975	0.885777
C	-2.409267	-2.378119	-0.445501
C	-3.402525	-1.980796	0.428570
C	1.465491	4.629684	-0.095602
C	-4.536860	-0.217132	1.828726
H	2.559560	-0.111340	1.744890
H	3.723650	-2.306819	1.502609
H	3.018240	-2.494809	-0.086621
H	1.916836	-0.369494	-1.115239
H	4.933784	-0.214496	0.994108
H	4.086018	1.139567	0.249808
H	4.406365	-0.324339	-0.684669
H	1.700611	-3.719106	1.661854
H	1.425188	-2.211252	2.527215
H	0.710543	-2.459327	0.939588
H	-0.355912	3.564702	-0.520253
H	0.634357	3.880585	-1.938298
H	-2.525671	1.263693	0.798093
H	-2.380257	-3.399218	-0.800362
H	-4.140447	-2.703016	0.753082
H	2.493818	4.699325	-0.451907
H	1.479515	4.387914	0.967199
H	1.005205	5.611573	-0.211122
H	-5.150544	-1.049576	2.168960
H	-5.195014	0.511278	1.351496
H	-4.107466	0.268747	2.705995

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	1.925298
P2	N7	1.639002
P2	O4	1.596993
P2	O3	1.649009
O3	C13	1.358713
O4	C14	1.443167
O5	N8	1.210450
O6	N8	1.209522
N7	H25	1.015444
N7	C9	1.466989
N8	C15	1.445703
C9	C10	1.524892
C9	H22	1.092069
C9	C11	1.521093
C10	H24	1.095231
C10	H23	1.093287
C10	C12	1.519771
C11	H27	1.090991
C11	H26	1.090599
C11	H28	1.092713
C12	H31	1.089760
C12	H29	1.090864
C12	H30	1.092309
C13	C16	1.382989
C13	C15	1.397636
C14	H32	1.092523
C14	H33	1.090293
C14	C20	1.507621
C15	C18	1.387173
C16	H34	1.082673
C16	C17	1.391997
C17	C21	1.496052
C17	C19	1.392551
C18	C19	1.381458
C18	H35	1.081393
C19	H36	1.082330
C20	H37	1.090532
C20	H39	1.090557
C20	H38	1.090044
C21	H41	1.091557
C21	H42	1.090898
C21	H40	1.088729

Solvation input


CPCM Dielectric	-0.02400301Eh
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	-1658.12397943	Eh
Nuclear Repulsion	2218.25039106	Eh
Electronic Energy	-3876.37437050	Eh
One Electron Energy	-6686.99546618	Eh
Two Electron Energy	2810.62109569	Eh
Potential Energy	-3310.84919616	Eh
Kinetic Energy	1652.72521673	Eh
Virial Ratio	2.00326658
Dispersion correction	-0.023626085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.89586	-9.93165	-1.03579
y	2.55101	-2.07406	0.47695
z	11.26007	-10.78348	0.47659
μ [Debye]			3.14143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12397943	Eh
Final Single Point Energy	-1658.14760552
CPCM Dielectric	-0.02400301	Eh
Nuclear Repulsion	2218.25039106	Eh
Dispersion correction	-0.023626085	Eh

Report data

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