butamifos_CONF42_water

Title:	butamifos_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378600
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_water
S	0.735213	1.987174	1.883975
P	0.891534	1.222865	0.120482
O	-0.531229	0.904028	-0.650031
O	1.511952	2.193100	-0.991591
O	-1.382577	-2.132066	-3.181101
O	0.133167	-0.754705	-2.600693
N	1.677719	-0.205301	0.043571
N	-0.877829	-1.382258	-2.375354
C	2.728219	-0.644439	0.962179
C	2.560432	-2.132898	1.247102
C	4.107239	-0.310642	0.415934
C	1.232485	-2.482382	1.900222
C	-1.342637	-0.120927	-0.274023
C	1.341825	3.625238	-0.965600
C	-1.531545	-1.240421	-1.092618
C	-2.063628	-0.022956	0.904716
C	-2.938077	-1.025477	1.308413
C	-2.407256	-2.246977	-0.699209
C	-3.085932	-2.149176	0.496493
C	-0.060825	4.061650	-1.310155
C	-3.728252	-0.876120	2.567963
H	2.579255	-0.099415	1.896752
H	3.381831	-2.441336	1.898704
H	2.683038	-2.695085	0.315479
H	1.692741	-0.666163	-0.860045
H	4.886100	-0.622462	1.112760
H	4.212416	0.763046	0.254213
H	4.287290	-0.814928	-0.535798
H	0.385947	-2.257138	1.249972
H	1.185471	-3.544282	2.143135
H	1.091430	-1.926292	2.828963
H	2.053770	4.000102	-1.698794
H	1.638301	4.002653	0.014772
H	-1.944694	0.865012	1.511870
H	-2.550673	-3.117999	-1.322146
H	-3.751738	-2.948015	0.794757
H	-0.782873	3.770120	-0.547069
H	-0.383699	3.661965	-2.271189
H	-0.080367	5.149859	-1.378265
H	-4.007732	-1.843592	2.981582
H	-4.650946	-0.326704	2.369706
H	-3.176527	-0.319406	3.323906

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	1.928344
P2	N7	1.632072
P2	O4	1.600931
P2	O3	1.649122
O3	C13	1.360256
O4	C14	1.442442
O5	N8	1.210872
O6	N8	1.211079
N7	C9	1.462954
N7	H25	1.014466
N8	C15	1.446677
C9	C11	1.520362
C9	C10	1.524744
C9	H22	1.092093
C10	C12	1.520575
C10	H23	1.092893
C10	H24	1.094992
C11	H27	1.090881
C11	H26	1.090607
C11	H28	1.092024
C12	H29	1.090957
C12	H31	1.091647
C12	H30	1.090343
C13	C16	1.385226
C13	C15	1.399661
C14	H33	1.091544
C14	H32	1.088560
C14	C20	1.508841
C15	C18	1.390969
C16	H34	1.082252
C16	C17	1.390209
C17	C19	1.394193
C17	C21	1.494373
C18	C19	1.378358
C18	H35	1.080416
C19	H36	1.081852
C20	H38	1.089762
C20	H39	1.090513
C20	H37	1.090249
C21	H40	1.088665
C21	H42	1.088936
C21	H41	1.092029

Solvation input


CPCM Dielectric	-0.02698375Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1658.11131364	Eh
Nuclear Repulsion	2220.00412038	Eh
Electronic Energy	-3878.11543402	Eh
One Electron Energy	-6690.42821534	Eh
Two Electron Energy	2812.31278132	Eh
Potential Energy	-3310.84631600	Eh
Kinetic Energy	1652.73500236	Eh
Virial Ratio	2.00325298
Dispersion correction	-0.023343640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.12937	-7.78511	-0.65575
y	-3.29794	2.66193	-0.63600
z	13.35333	-12.08696	1.26636
μ [Debye]			3.96894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11131364	Eh
Final Single Point Energy	-1658.13465728
CPCM Dielectric	-0.02698375	Eh
Nuclear Repulsion	2220.00412038	Eh
Dispersion correction	-0.023343640	Eh

Report data

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