Fenamiphos_CONF516_gas

Title:	Fenamiphos_CONF516_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383694
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_CONF516_gas
S	-4.468959	1.798591	0.407339
P	2.036414	-0.505561	0.411624
O	0.595723	-1.248459	0.267103
O	1.948072	0.589573	-0.760612
O	2.372223	0.032213	1.741970
N	3.008000	-1.721097	-0.116626
C	4.382297	-1.886563	0.349565
C	5.368180	-1.041140	-0.448013
C	4.745292	-3.364001	0.311198
C	-0.567993	-0.529845	0.322039
C	-2.627569	0.097753	-0.777269
C	-1.419562	-0.588339	-0.770584
C	1.904401	2.002688	-0.532933
C	-0.899276	0.223049	1.437798
C	-2.965373	0.859662	0.349067
C	-2.099500	0.915716	1.434496
C	-3.525198	0.017594	-1.975424
C	0.629223	2.592901	-1.090861
C	-5.629103	0.524060	0.969897
H	4.397664	-1.554874	1.388759
H	2.813735	-2.116418	-1.025482
H	5.121059	0.018470	-0.382128
H	6.385163	-1.169720	-0.075390
H	5.363986	-1.322245	-1.503407
H	4.737858	-3.747977	-0.712090
H	4.043508	-3.953362	0.899767
H	5.746616	-3.525604	0.710346
H	-1.128505	-1.178189	-1.630839
H	2.001429	2.219011	0.532198
H	2.773569	2.431462	-1.036165
H	-0.237213	0.264710	2.291894
H	-2.373454	1.514204	2.293341
H	-3.051222	-0.537966	-2.783265
H	-4.464588	-0.484933	-1.739754
H	-3.784239	1.008694	-2.345894
H	0.518956	2.370666	-2.151891
H	-0.251371	2.220255	-0.568966
H	0.651513	3.677388	-0.977068
H	-6.607728	0.994361	1.053449
H	-5.341181	0.136586	1.944792
H	-5.700672	-0.298085	0.260218

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	1.812963
S1	C15	1.773627
P2	O3	1.627383
P2	O5	1.473699
P2	O4	1.606630
P2	N6	1.643337
O3	C10	1.368817
O4	C13	1.432005
N6	H21	1.009969
N6	C7	1.460618
C7	C8	1.524085
C7	C9	1.521861
C7	H20	1.090953
C8	H22	1.090038
C8	H23	1.090704
C8	H24	1.092197
C9	H27	1.089993
C9	H26	1.089156
C9	H25	1.092983
C10	C12	1.386512
C10	C14	1.386188
C11	C12	1.389262
C11	C17	1.499246
C11	C15	1.401160
C12	H28	1.082902
C13	H29	1.091198
C13	C18	1.511858
C13	H30	1.092036
C14	H31	1.081454
C14	C16	1.385762
C15	C16	1.389617
C16	H32	1.082060
C17	H33	1.088994
C17	H34	1.091113
C17	H35	1.089325
C18	H38	1.090668
C18	H37	1.089351
C18	H36	1.089648
C19	H39	1.088977
C19	H40	1.087867
C19	H41	1.088434

Total SCF energy

	Value	Units
Total Energy	-1528.82767369	Eh
Nuclear Repulsion	1828.03829374	Eh
Electronic Energy	-3356.86596743	Eh
One Electron Energy	-5731.55677847	Eh
Two Electron Energy	2374.69081104	Eh
Potential Energy	-3052.59261672	Eh
Kinetic Energy	1523.76494304	Eh
Virial Ratio	2.00332251
Dispersion correction	-0.020196242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.00485	-7.92193	0.08292
y	-2.64058	2.16702	-0.47356
z	-7.75805	6.71940	-1.03865
μ [Debye]			2.90913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82767369	Eh
Final Single Point Energy	-1528.84786993
Nuclear Repulsion	1828.03829374	Eh
Dispersion correction	-0.020196242	Eh

Report data

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