butamifos_CONF125_water

Title:	butamifos_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378617
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_CONF125_water
S	0.325337	1.593198	1.905882
P	0.724417	1.146323	0.076051
O	-0.593989	0.783442	-0.848538
O	1.303480	2.319944	-0.840146
O	-0.090770	-3.065655	-1.723516
O	-0.075423	-1.146878	-2.658813
N	1.707013	-0.146330	-0.145748
N	-0.472225	-1.920445	-1.817303
C	2.793061	-0.521549	0.766806
C	2.866281	-2.040026	0.881665
C	4.112469	0.086391	0.316582
C	1.636781	-2.664306	1.520242
C	-1.512241	-0.136029	-0.440028
C	0.679573	3.622876	-0.889862
C	-1.466879	-1.463596	-0.875298
C	-2.509730	0.247762	0.436808
C	-3.468269	-0.657055	0.884881
C	-2.402454	-2.381945	-0.421414
C	-3.397172	-1.977239	0.447357
C	1.475602	4.622811	-0.091615
C	-4.544099	-0.199792	1.817158
H	2.535456	-0.117239	1.748142
H	3.748847	-2.285910	1.477579
H	3.039376	-2.468885	-0.110736
H	1.905684	-0.376092	-1.115510
H	4.913994	-0.173915	1.008512
H	4.048052	1.174416	0.272270
H	4.394969	-0.276436	-0.673968
H	1.759997	-3.742007	1.631503
H	1.457154	-2.249854	2.513870
H	0.737060	-2.498176	0.928582
H	-0.350700	3.572779	-0.531500
H	0.646441	3.896201	-1.943682
H	-2.536261	1.276067	0.773143
H	-2.371340	-3.406521	-0.764690
H	-4.131279	-2.697604	0.782715
H	2.503708	4.691066	-0.446801
H	1.485623	4.367592	0.967435
H	1.020176	5.607889	-0.196891
H	-4.120060	0.300664	2.688120
H	-5.154449	-1.031181	2.164143
H	-5.201435	0.518840	1.325317

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	1.925420
P2	N7	1.638793
P2	O4	1.597535
P2	O3	1.650679
O3	C13	1.362165
O4	C14	1.445463
O5	N8	1.210706
O6	N8	1.209957
N7	H25	1.016218
N7	C9	1.467326
N8	C15	1.444099
C9	C10	1.524574
C9	H22	1.092175
C9	C11	1.520898
C10	H24	1.094871
C10	H23	1.092930
C10	C12	1.519597
C11	H26	1.090398
C11	H27	1.090831
C11	H28	1.092080
C12	H31	1.089568
C12	H29	1.090413
C12	H30	1.091482
C13	C16	1.382433
C13	C15	1.397838
C14	H32	1.091969
C14	H33	1.089193
C14	C20	1.506894
C15	C18	1.387327
C16	H34	1.082237
C16	C17	1.392214
C17	C21	1.495206
C17	C19	1.392612
C18	C19	1.381309
C18	H35	1.081001
C19	H36	1.081806
C20	H38	1.089415
C20	H39	1.090355
C20	H37	1.089871
C21	H42	1.091068
C21	H40	1.090339
C21	H41	1.088179

Solvation input


CPCM Dielectric	-0.02821051Eh
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	-1658.11199214	Eh
Nuclear Repulsion	2218.45747558	Eh
Electronic Energy	-3876.56946772	Eh
One Electron Energy	-6687.54345585	Eh
Two Electron Energy	2810.97398813	Eh
Potential Energy	-3310.84914247	Eh
Kinetic Energy	1652.73715033	Eh
Virial Ratio	2.00325209
Dispersion correction	-0.023594048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02994	-10.13545	-1.10551
y	2.59365	-2.09945	0.49420
z	11.29041	-10.75681	0.53360
μ [Debye]			3.36355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11199214	Eh
Final Single Point Energy	-1658.13558619
CPCM Dielectric	-0.02821051	Eh
Nuclear Repulsion	2218.45747558	Eh
Dispersion correction	-0.023594048	Eh

Report data

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