Fenamiphos_CONF349_water

Title:	Fenamiphos_CONF349_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383537
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_CONF349_water
S	-4.877923	-0.577835	0.214391
P	1.952994	0.196205	0.242694
O	0.753984	1.196445	-0.201892
O	3.187193	1.201199	0.115963
O	1.774930	-0.419382	1.581804
N	2.070264	-0.888933	-0.976806
C	2.780655	-2.165741	-0.831569
C	4.290823	-1.988189	-0.883815
C	2.290106	-3.117885	-1.908306
C	-0.558689	0.759916	-0.122273
C	-2.557790	0.419354	1.183783
C	-1.232992	0.824082	1.087001
C	3.290416	2.361253	0.970034
C	-1.191111	0.293722	-1.258047
C	-3.202476	-0.064245	0.032317
C	-2.515310	-0.113152	-1.176675
C	-3.273554	0.493608	2.497440
C	4.747527	2.650225	1.221999
C	-5.313196	-1.187104	-1.421598
H	2.504884	-2.575360	0.141617
H	2.111991	-0.502335	-1.913756
H	4.795889	-2.951380	-0.802093
H	4.594872	-1.528150	-1.826213
H	4.649604	-1.358634	-0.068472
H	1.212952	-3.271218	-1.842861
H	2.775819	-4.088139	-1.806273
H	2.520070	-2.734011	-2.904884
H	-0.728625	1.204235	1.967021
H	2.807683	3.200685	0.466942
H	2.769292	2.189487	1.914312
H	-0.666064	0.249666	-2.203369
H	-2.995385	-0.473099	-2.075668
H	-3.624286	-0.489114	2.820642
H	-2.621358	0.884299	3.276485
H	-4.150211	1.143140	2.443411
H	4.833249	3.554002	1.825611
H	5.228228	1.836432	1.765160
H	5.289651	2.819415	0.291490
H	-6.339530	-1.542835	-1.344815
H	-4.684421	-2.021955	-1.726536
H	-5.279757	-0.402185	-2.175295

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	1.761831
S1	C19	1.799203
P2	O5	1.484544
P2	O4	1.596659
P2	N6	1.636599
P2	O3	1.623503
O3	C10	1.385643
O4	C13	1.444236
N6	H21	1.014433
N6	C7	1.468328
C7	C8	1.521467
C7	H20	1.091297
C7	C9	1.518743
C8	H24	1.090801
C8	H22	1.090645
C8	H23	1.091877
C9	H27	1.092433
C9	H26	1.089826
C9	H25	1.089979
C10	C12	1.386054
C10	C14	1.381042
C11	C17	1.497841
C11	C12	1.388618
C11	C15	1.405476
C12	H28	1.083207
C13	C18	1.506706
C13	H30	1.092124
C13	H29	1.091228
C14	H31	1.082243
C14	C16	1.387685
C15	C16	1.391492
C16	H32	1.080843
C17	H34	1.088536
C17	H35	1.092400
C17	H33	1.092344
C18	H36	1.090187
C18	H37	1.090118
C18	H38	1.090124
C19	H39	1.088945
C19	H40	1.088725
C19	H41	1.088703

Solvation input


CPCM Dielectric	-0.03863902Eh
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	-1528.84605157	Eh
Nuclear Repulsion	1806.87140519	Eh
Electronic Energy	-3335.71745676	Eh
One Electron Energy	-5690.53610735	Eh
Two Electron Energy	2354.81865059	Eh
Potential Energy	-3052.55649330	Eh
Kinetic Energy	1523.71044173	Eh
Virial Ratio	2.00337046
Dispersion correction	-0.018000149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.89748	-11.69614	0.20134
y	-5.90399	6.10683	0.20284
z	-4.63065	2.50557	-2.12507
μ [Debye]			5.45014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84605157	Eh
Final Single Point Energy	-1528.86405172
CPCM Dielectric	-0.03863902	Eh
Nuclear Repulsion	1806.87140519	Eh
Dispersion correction	-0.018000149	Eh

Report data

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