Fenamiphos_CONF99_water

Title:	Fenamiphos_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383479
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_CONF99_water
S	-4.972059	0.680855	-0.003851
P	2.039826	-0.049860	0.359468
O	0.725913	-0.921899	-0.036477
O	1.781459	1.216938	-0.570207
O	2.172610	0.211442	1.813949
N	3.314838	-0.854230	-0.282545
C	3.999794	-1.938477	0.435378
C	5.379046	-2.128892	-0.171282
C	3.203091	-3.235452	0.421778
C	-0.575469	-0.474932	0.029404
C	-2.824008	-0.759852	-0.813949
C	-1.481654	-1.109585	-0.808412
C	2.529147	2.440075	-0.409415
C	-1.002856	0.529219	0.880728
C	-3.258822	0.266122	0.041962
C	-2.341819	0.895844	0.874683
C	-3.780520	-1.469149	-1.722054
C	1.588469	3.602322	-0.593086
C	-5.109262	2.005041	1.207894
H	4.121713	-1.609405	1.468484
H	3.282399	-0.996288	-1.286833
H	5.966399	-1.212162	-0.123920
H	5.923341	-2.905801	0.365425
H	5.308362	-2.436193	-1.217180
H	3.018310	-3.567533	-0.601958
H	2.240180	-3.124483	0.921403
H	3.749705	-4.026478	0.936307
H	-1.134782	-1.895974	-1.468337
H	2.995977	2.477133	0.576533
H	3.323431	2.450115	-1.156755
H	-0.329105	1.030759	1.561879
H	-2.649289	1.686008	1.544673
H	-4.259039	-0.779998	-2.421501
H	-3.271450	-2.233246	-2.306855
H	-4.578997	-1.958740	-1.159884
H	1.120917	3.587733	-1.577715
H	0.805525	3.600744	0.165786
H	2.145161	4.534842	-0.501133
H	-4.516547	2.875034	0.930197
H	-4.835921	1.673340	2.208174
H	-6.158620	2.295037	1.218836

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	1.800172
S1	C15	1.763316
P2	O5	1.483720
P2	N6	1.638550
P2	O4	1.592428
P2	O3	1.625913
O3	C10	1.377576
O4	C13	1.442552
N6	H21	1.014804
N6	C7	1.469752
C7	C9	1.522191
C7	H20	1.091082
C7	C8	1.518759
C8	H22	1.089780
C8	H23	1.089908
C8	H24	1.092398
C9	H26	1.090476
C9	H27	1.090527
C9	H25	1.091997
C10	C14	1.384100
C10	C12	1.387765
C11	C15	1.405087
C11	C12	1.387176
C11	C17	1.497555
C12	H28	1.083618
C13	H29	1.091511
C13	H30	1.090644
C13	C18	1.506462
C14	C16	1.388262
C14	H31	1.081411
C15	C16	1.389557
C16	H32	1.080640
C17	H34	1.088572
C17	H33	1.092307
C17	H35	1.092383
C18	H36	1.090097
C18	H38	1.089933
C18	H37	1.090363
C19	H41	1.088747
C19	H40	1.088715
C19	H39	1.088722

Solvation input


CPCM Dielectric	-0.03623073Eh
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	-1528.84500496	Eh
Nuclear Repulsion	1803.97026941	Eh
Electronic Energy	-3332.81527437	Eh
One Electron Energy	-5684.56201645	Eh
Two Electron Energy	2351.74674208	Eh
Potential Energy	-3052.55160836	Eh
Kinetic Energy	1523.70660340	Eh
Virial Ratio	2.00337230
Dispersion correction	-0.017979227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.35398	-9.72368	0.63030
y	-0.43144	0.87289	0.44145
z	-3.21174	1.83076	-1.38098
μ [Debye]			4.01833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84500496	Eh
Final Single Point Energy	-1528.86298419
CPCM Dielectric	-0.03623073	Eh
Nuclear Repulsion	1803.97026941	Eh
Dispersion correction	-0.017979227	Eh

Report data

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