Fenamiphos_CONF412_gas

Title:	Fenamiphos_CONF412_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383703
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF412_gas
S	-4.717070	-0.839997	0.403928
P	1.947517	1.126796	0.542564
O	0.669430	1.448479	-0.410540
O	3.023819	1.586916	-0.546233
O	2.001736	1.792281	1.855667
N	1.998091	-0.512790	0.689338
C	1.886148	-1.515808	-0.360571
C	0.690459	-2.426997	-0.107631
C	3.177403	-2.315991	-0.483616
C	-0.573993	0.939347	-0.173580
C	-2.573715	-0.013181	-1.148030
C	-1.302350	0.529816	-1.282086
C	4.293103	2.105180	-0.144558
C	-1.111571	0.835726	1.100076
C	-3.102924	-0.154820	0.141560
C	-2.374175	0.283028	1.240378
C	-3.337431	-0.439030	-2.366237
C	5.297286	1.010749	0.143997
C	-4.305860	-2.605421	0.443312
H	1.722145	-0.984183	-1.301350
H	2.013465	-0.856386	1.637030
H	0.590339	-3.164824	-0.904314
H	0.813690	-2.975026	0.829656
H	-0.238629	-1.861692	-0.048985
H	3.391486	-2.852679	0.443227
H	4.023537	-1.664375	-0.697312
H	3.106363	-3.054972	-1.282608
H	-0.861843	0.639859	-2.265705
H	4.630686	2.720685	-0.978487
H	4.174658	2.757051	0.723262
H	-0.568347	1.192219	1.965171
H	-2.810022	0.194540	2.226860
H	-3.493393	-1.518838	-2.387246
H	-4.324801	0.020256	-2.394937
H	-2.806026	-0.165443	-3.276668
H	4.996176	0.399322	0.994414
H	5.433027	0.358257	-0.718454
H	6.264367	1.455125	0.381171
H	-5.234331	-3.150406	0.607506
H	-3.619348	-2.829541	1.257555
H	-3.871360	-2.938611	-0.497806

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	C15	1.773068
S1	C19	1.813110
P2	O3	1.626467
P2	O5	1.473109
P2	O4	1.598629
P2	N6	1.646919
O3	C10	1.364356
O4	C13	1.428644
N6	H21	1.008174
N6	C7	1.456326
C7	C8	1.524440
C7	H20	1.092972
C7	C9	1.524064
C8	H23	1.092716
C8	H24	1.089134
C8	H22	1.090466
C9	H27	1.090655
C9	H26	1.089134
C9	H25	1.092201
C10	C14	1.386336
C10	C12	1.388166
C11	C15	1.401130
C11	C12	1.388951
C11	C17	1.499546
C12	H28	1.083357
C13	H29	1.090067
C13	C18	1.513085
C13	H30	1.091823
C14	H31	1.081928
C14	C16	1.385398
C15	C16	1.389312
C16	H32	1.082100
C17	H35	1.089094
C17	H33	1.091215
C17	H34	1.089342
C18	H37	1.089951
C18	H38	1.090398
C18	H36	1.089825
C19	H40	1.088357
C19	H39	1.089049
C19	H41	1.088811

Total SCF energy

	Value	Units
Total Energy	-1528.82784891	Eh
Nuclear Repulsion	1852.27155392	Eh
Electronic Energy	-3381.09940283	Eh
One Electron Energy	-5779.64599988	Eh
Two Electron Energy	2398.54659705	Eh
Potential Energy	-3052.59236699	Eh
Kinetic Energy	1523.76451808	Eh
Virial Ratio	2.00332291
Dispersion correction	-0.021554021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.89865	-10.08853	0.81012
y	-18.99853	17.43840	-1.56013
z	-6.60173	5.84088	-0.76085
μ [Debye]			4.86886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82784891	Eh
Final Single Point Energy	-1528.84940293
Nuclear Repulsion	1852.27155392	Eh
Dispersion correction	-0.021554021	Eh

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