Fenamiphos_CONF524_gas

Title:	Fenamiphos_CONF524_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383691
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_CONF524_gas
S	-4.627139	0.801051	-0.515075
P	2.049737	0.084991	0.737149
O	0.847516	-1.011310	0.802698
O	1.891564	0.589647	-0.775925
O	2.027747	1.144135	1.761679
N	3.397352	-0.862506	0.802333
C	3.585178	-2.185820	0.207718
C	4.967212	-2.685333	0.602617
C	3.443849	-2.146453	-1.306703
C	-0.435805	-0.586370	0.544795
C	-2.319989	-0.531638	-0.964832
C	-1.035371	-0.948123	-0.651086
C	1.822257	1.978821	-1.111841
C	-1.118791	0.197627	1.455541
C	-3.009437	0.279131	-0.048969
C	-2.403718	0.623458	1.153559
C	-2.947615	-0.925936	-2.267630
C	0.410445	2.512666	-1.017715
C	-5.095531	1.927787	0.806228
H	2.842207	-2.886439	0.606327
H	3.914083	-0.708166	1.655139
H	5.079768	-2.745838	1.687109
H	5.140783	-3.683841	0.202844
H	5.744475	-2.025162	0.214496
H	4.148843	-1.437917	-1.742019
H	2.441967	-1.862238	-1.623698
H	3.648724	-3.134112	-1.721051
H	-0.484587	-1.560471	-1.354502
H	2.493943	2.559659	-0.476540
H	2.192701	2.045643	-2.135230
H	-0.653604	0.483919	2.388789
H	-2.919451	1.238643	1.877001
H	-3.210534	-0.050750	-2.865735
H	-2.272697	-1.542902	-2.858398
H	-3.867247	-1.494825	-2.114381
H	-0.281495	1.918890	-1.614641
H	0.056489	2.517118	0.012171
H	0.382723	3.538790	-1.387195
H	-6.073792	2.319263	0.533820
H	-4.402508	2.763597	0.890751
H	-5.186323	1.422219	1.766402

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	C19	1.798546
S1	C15	1.762559
P2	O3	1.628345
P2	N6	1.648656
P2	O5	1.473747
P2	O4	1.602838
O3	C10	1.376227
O4	C13	1.430890
N6	H21	1.009014
N6	C7	1.462876
C7	C8	1.521669
C7	H20	1.096249
C7	C9	1.521511
C8	H22	1.091995
C8	H24	1.091147
C8	H23	1.089479
C9	H27	1.090472
C9	H26	1.088592
C9	H25	1.090202
C10	C12	1.385812
C10	C14	1.382237
C11	C12	1.386413
C11	C15	1.404098
C11	C17	1.498889
C12	H28	1.083110
C13	H29	1.091853
C13	C18	1.512304
C13	H30	1.090421
C14	H31	1.081348
C14	C16	1.386926
C15	C16	1.389795
C16	H32	1.080649
C17	H34	1.088654
C17	H33	1.092157
C17	H35	1.092174
C18	H38	1.090969
C18	H36	1.089803
C18	H37	1.089022
C19	H40	1.089038
C19	H41	1.088934
C19	H39	1.088326

Total SCF energy

	Value	Units
Total Energy	-1528.82843595	Eh
Nuclear Repulsion	1857.73047777	Eh
Electronic Energy	-3386.55891372	Eh
One Electron Energy	-5791.01306060	Eh
Two Electron Energy	2404.45414689	Eh
Potential Energy	-3052.58577396	Eh
Kinetic Energy	1523.75733801	Eh
Virial Ratio	2.00332802
Dispersion correction	-0.020696058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.70971	-6.63941	0.07030
y	-1.98368	1.75751	-0.22618
z	-8.61887	8.08402	-0.53484
μ [Debye]			1.48679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82843595	Eh
Final Single Point Energy	-1528.84913201
Nuclear Repulsion	1857.73047777	Eh
Dispersion correction	-0.020696058	Eh

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