Fenamiphos_CONF100_gas

Title:	Fenamiphos_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383749
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_CONF100_gas
S	-5.025821	0.723199	0.037982
P	1.948676	-0.107478	0.410126
O	0.640644	-0.969769	-0.009367
O	1.727532	1.149784	-0.555571
O	2.107160	0.175948	1.846727
N	3.211113	-0.943713	-0.244581
C	4.010805	-1.891026	0.531584
C	5.406006	-1.972815	-0.070214
C	3.353944	-3.263639	0.620721
C	-0.652048	-0.515390	0.067852
C	-2.867960	-0.610715	-0.896288
C	-1.533483	-0.983893	-0.895028
C	2.603858	2.275652	-0.473334
C	-1.101346	0.339816	1.057717
C	-3.322214	0.271374	0.095899
C	-2.432489	0.730440	1.058225
C	-3.801329	-1.138991	-1.943939
C	1.867924	3.494745	-0.975959
C	-5.189156	1.887053	1.398878
H	4.090713	-1.474520	1.536735
H	3.146121	-1.163655	-1.229161
H	5.876638	-0.990995	-0.104360
H	6.041224	-2.634871	0.518106
H	5.376272	-2.371647	-1.087419
H	3.959109	-3.948593	1.215852
H	3.232699	-3.705764	-0.370773
H	2.368750	-3.201808	1.082261
H	-1.167352	-1.657477	-1.660119
H	2.933901	2.427102	0.557589
H	3.492532	2.079508	-1.079652
H	-0.438057	0.692119	1.836077
H	-2.760755	1.400787	1.839675
H	-4.246407	-0.330609	-2.528066
H	-3.283254	-1.802327	-2.634478
H	-4.624961	-1.701019	-1.498377
H	2.528773	4.361278	-0.948480
H	1.530458	3.360741	-2.003237
H	0.999136	3.711443	-0.355762
H	-4.986044	1.422998	2.362901
H	-6.226669	2.215504	1.390181
H	-4.552444	2.760683	1.266079

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	1.798130
S1	C15	1.763456
P2	O5	1.472844
P2	N6	1.649751
P2	O4	1.600682
P2	O3	1.621872
O3	C10	1.372398
O4	C13	1.429087
N6	C7	1.462649
N6	H21	1.010938
C7	H20	1.090959
C7	C9	1.524296
C7	C8	1.521656
C8	H22	1.089326
C8	H24	1.093004
C8	H23	1.089927
C9	H25	1.090673
C9	H27	1.089702
C9	H26	1.092353
C10	C14	1.383141
C10	C12	1.386925
C11	C15	1.403162
C11	C12	1.385674
C11	C17	1.499275
C12	H28	1.083112
C13	H29	1.093009
C13	H30	1.093543
C13	C18	1.510105
C14	C16	1.387274
C14	H31	1.081626
C15	C16	1.388677
C16	H32	1.080642
C17	H34	1.088697
C17	H33	1.092145
C17	H35	1.092140
C18	H37	1.089560
C18	H36	1.090117
C18	H38	1.089218
C19	H40	1.088296
C19	H39	1.089010
C19	H41	1.089159

Total SCF energy

	Value	Units
Total Energy	-1528.83142126	Eh
Nuclear Repulsion	1799.66497636	Eh
Electronic Energy	-3328.49639762	Eh
One Electron Energy	-5674.90435238	Eh
Two Electron Energy	2346.40795475	Eh
Potential Energy	-3052.58596049	Eh
Kinetic Energy	1523.75453922	Eh
Virial Ratio	2.00333182
Dispersion correction	-0.017598005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.91640	-11.39552	0.52088
y	-0.13131	0.37726	0.24594
z	-3.69123	2.87679	-0.81444
μ [Debye]			2.53558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83142126	Eh
Final Single Point Energy	-1528.84901927
Nuclear Repulsion	1799.66497636	Eh
Dispersion correction	-0.017598005	Eh

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