Fenamiphos_CONF78_water

Title:	Fenamiphos_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383486
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_CONF78_water
S	-4.881285	0.942831	0.387902
P	2.030573	-0.367240	0.142544
O	0.690007	-0.758174	-0.694832
O	1.934376	1.220437	0.059980
O	2.084626	-0.958024	1.502665
N	3.275132	-0.810239	-0.822349
C	3.903546	-2.134721	-0.754582
C	5.303072	-2.039440	-1.337297
C	3.078764	-3.204310	-1.455518
C	-0.587424	-0.328474	-0.410097
C	-2.306951	0.474771	1.084897
C	-0.996064	0.075342	0.854275
C	2.493935	2.087008	1.069279
C	-1.490863	-0.336799	-1.458334
C	-3.226936	0.450589	0.025497
C	-2.805190	0.044742	-1.236497
C	-2.720470	0.916682	2.454762
C	1.466524	3.123052	1.445768
C	-5.739819	0.700073	-1.175350
H	3.990264	-2.393245	0.301844
H	3.308269	-0.384014	-1.741737
H	5.271367	-1.750186	-2.390167
H	5.908274	-1.308113	-0.801664
H	5.806100	-3.004200	-1.273985
H	2.094320	-3.316970	-0.999545
H	3.578611	-4.172107	-1.400482
H	2.938456	-2.958605	-2.510128
H	-0.310974	0.072664	1.692362
H	2.796753	1.509834	1.944111
H	3.387610	2.550442	0.650465
H	-1.176765	-0.645633	-2.447116
H	-3.490191	0.021892	-2.072431
H	-1.884169	0.875434	3.150559
H	-3.095008	1.942893	2.448893
H	-3.518476	0.288680	2.857247
H	0.572625	2.662481	1.868033
H	1.886715	3.790351	2.198356
H	1.173953	3.728731	0.588030
H	-6.778515	0.971029	-0.993001
H	-5.709486	-0.338874	-1.499428
H	-5.351833	1.345313	-1.961605

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	1.763664
S1	C19	1.799936
P2	O5	1.483872
P2	N6	1.635908
P2	O4	1.592730
P2	O3	1.628234
O3	C10	1.377514
O4	C13	1.443169
N6	H21	1.013923
N6	C7	1.467566
C7	H20	1.091050
C7	C8	1.518983
C7	C9	1.521709
C8	H24	1.089866
C8	H22	1.092341
C8	H23	1.089959
C9	H26	1.090645
C9	H27	1.091906
C9	H25	1.090749
C10	C12	1.388773
C10	C14	1.383861
C11	C15	1.403312
C11	C17	1.497603
C11	C12	1.389660
C12	H28	1.082472
C13	H30	1.090335
C13	H29	1.090944
C13	C18	1.506886
C14	C16	1.386449
C14	H31	1.082463
C15	C16	1.391118
C16	H32	1.080988
C17	H33	1.088685
C17	H34	1.092439
C17	H35	1.092334
C18	H38	1.090027
C18	H37	1.090063
C18	H36	1.090637
C19	H41	1.088607
C19	H39	1.088833
C19	H40	1.088741

Solvation input


CPCM Dielectric	-0.03536327Eh
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	-1528.84417281	Eh
Nuclear Repulsion	1811.88654348	Eh
Electronic Energy	-3340.73071629	Eh
One Electron Energy	-5700.43744413	Eh
Two Electron Energy	2359.70672785	Eh
Potential Energy	-3052.54135271	Eh
Kinetic Energy	1523.69717990	Eh
Virial Ratio	2.00337796
Dispersion correction	-0.018495397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.39921	-9.01705	0.38215
y	0.00427	0.83015	0.83442
z	-2.76989	0.96658	-1.80331
μ [Debye]			5.14311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84417281	Eh
Final Single Point Energy	-1528.8626682
CPCM Dielectric	-0.03536327	Eh
Nuclear Repulsion	1811.88654348	Eh
Dispersion correction	-0.018495397	Eh

Report data

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