butamifos_CONF37_water

Title:	butamifos_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378602
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_CONF37_water
S	0.834085	1.509078	1.799042
P	0.855385	0.211115	0.378298
O	-0.269502	-0.982328	0.482738
O	0.530933	0.796215	-1.084104
O	-0.399866	-2.072564	-1.990373
O	-1.510557	-0.766447	-3.263183
N	2.183877	-0.751191	0.309206
N	-1.274369	-1.260029	-2.183206
C	3.540765	-0.210865	0.452759
C	4.477086	-1.314375	0.930474
C	4.034189	0.427455	-0.837494
C	4.109343	-1.891726	2.287232
C	-1.581204	-0.725748	0.214121
C	0.260533	2.182052	-1.373880
C	-2.102530	-0.854561	-1.071368
C	-2.409707	-0.303854	1.241216
C	-3.753821	-0.032098	1.014236
C	-3.439156	-0.569149	-1.317507
C	-4.256486	-0.172641	-0.280434
C	-1.211962	2.498228	-1.303644
C	-4.646355	0.415239	2.127176
H	3.493068	0.554519	1.231425
H	5.484643	-0.893963	0.974322
H	4.511562	-2.108994	0.177588
H	2.125530	-1.505930	-0.369656
H	3.414487	1.276626	-1.129445
H	4.026701	-0.294009	-1.657059
H	5.055556	0.791525	-0.721088
H	3.145662	-2.399617	2.268278
H	4.854438	-2.617544	2.614419
H	4.057576	-1.110070	3.047473
H	0.646293	2.343788	-2.379365
H	0.827821	2.816083	-0.691519
H	-1.991216	-0.193667	2.233489
H	-3.842735	-0.671469	-2.315230
H	-5.300621	0.031764	-0.477981
H	-1.611976	2.337402	-0.302000
H	-1.787151	1.905432	-2.014032
H	-1.357213	3.549720	-1.554519
H	-5.050069	1.407990	1.923734
H	-4.117865	0.453638	3.077615
H	-5.497038	-0.258100	2.237407

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	1.924493
P2	O4	1.608176
P2	N7	1.641858
P2	O3	1.643346
O3	C13	1.363287
O4	C14	1.441399
O5	N8	1.209195
O6	N8	1.210685
N7	C9	1.467551
N7	H25	1.016803
N8	C15	1.444451
C9	H22	1.092890
C9	C11	1.521733
C9	C10	1.524022
C10	H23	1.092630
C10	H24	1.095192
C10	C12	1.519658
C11	H28	1.090545
C11	H26	1.091035
C11	H27	1.091903
C12	H30	1.090426
C12	H31	1.091619
C12	H29	1.089492
C13	C15	1.393146
C13	C16	1.385401
C14	H32	1.089022
C14	H33	1.090609
C14	C20	1.507694
C15	C18	1.388745
C16	H34	1.082535
C16	C17	1.389969
C17	C19	1.395921
C17	C21	1.495113
C18	H35	1.081109
C18	C19	1.378683
C19	H36	1.082139
C20	H37	1.090489
C20	H39	1.090721
C20	H38	1.089450
C21	H41	1.088168
C21	H40	1.090838
C21	H42	1.090503

Solvation input


CPCM Dielectric	-0.02886694Eh
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	-1658.11130323	Eh
Nuclear Repulsion	2220.33474324	Eh
Electronic Energy	-3878.44604647	Eh
One Electron Energy	-6691.19297171	Eh
Two Electron Energy	2812.74692524	Eh
Potential Energy	-3310.85329825	Eh
Kinetic Energy	1652.74199502	Eh
Virial Ratio	2.00324873
Dispersion correction	-0.024192575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.46914	-12.58775	-1.11860
y	6.08656	-5.38077	0.70579
z	6.39900	-6.21781	0.18118
μ [Debye]			3.39332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11130323	Eh
Final Single Point Energy	-1658.13549581
CPCM Dielectric	-0.02886694	Eh
Nuclear Repulsion	2220.33474324	Eh
Dispersion correction	-0.024192575	Eh

Report data

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