Fenamiphos_CONF162_water

Title:	Fenamiphos_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383560
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_CONF162_water
S	-4.684857	0.935987	-0.397411
P	2.050762	0.019529	0.665100
O	0.803437	-1.029093	0.635627
O	1.983195	0.607238	-0.817465
O	1.960326	1.022783	1.754935
N	3.381892	-0.926092	0.728152
C	3.697138	-2.015638	-0.201116
C	3.230238	-3.362406	0.331604
C	5.191554	-2.020669	-0.477989
C	-0.477060	-0.546041	0.425832
C	-2.349227	-0.252340	-1.068078
C	-1.059028	-0.703203	-0.822399
C	1.990182	2.024896	-1.085338
C	-1.169070	0.070430	1.451657
C	-3.054013	0.379300	-0.028797
C	-2.457821	0.529926	1.219148
C	-2.965557	-0.430433	-2.421560
C	0.586743	2.572380	-1.163590
C	-5.228046	1.700275	1.139203
H	3.176950	-1.808588	-1.138397
H	3.771203	-1.043146	1.656412
H	3.479667	-4.159149	-0.369964
H	3.717049	-3.592162	1.282009
H	2.152420	-3.383366	0.489278
H	5.448856	-2.816317	-1.177479
H	5.756707	-2.191313	0.441088
H	5.519310	-1.074210	-0.907665
H	-0.502851	-1.186046	-1.617081
H	2.575248	2.552276	-0.330401
H	2.505776	2.139128	-2.037796
H	-0.725190	0.184253	2.431645
H	-2.984024	1.007801	2.033432
H	-2.276560	-0.925942	-3.103255
H	-3.875552	-1.032938	-2.373656
H	-3.240933	0.528069	-2.867441
H	0.002970	2.066659	-1.932957
H	0.062417	2.481406	-0.211363
H	0.630510	3.631370	-1.420392
H	-5.279297	0.984535	1.957810
H	-6.233442	2.072198	0.947755
H	-4.599698	2.543490	1.420678

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	1.800104
S1	C15	1.762223
P2	N6	1.634038
P2	O5	1.484061
P2	O3	1.629815
P2	O4	1.596235
O3	C10	1.384567
O4	C13	1.442761
N6	H21	1.013376
N6	C7	1.466298
C7	C8	1.521700
C7	C9	1.519856
C7	H20	1.091770
C8	H23	1.092265
C8	H24	1.089492
C8	H22	1.090510
C9	H27	1.089876
C9	H25	1.090205
C9	H26	1.092346
C10	C12	1.386170
C10	C14	1.382473
C11	C12	1.388614
C11	C17	1.497830
C11	C15	1.405631
C12	H28	1.083508
C13	C18	1.508477
C13	H29	1.091037
C13	H30	1.089065
C14	H31	1.081833
C14	C16	1.387831
C15	C16	1.391222
C16	H32	1.080885
C17	H35	1.092414
C17	H34	1.092428
C17	H33	1.088556
C18	H38	1.090561
C18	H36	1.090170
C18	H37	1.090839
C19	H41	1.088605
C19	H39	1.088590
C19	H40	1.088945

Solvation input


CPCM Dielectric	-0.03460482Eh
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	-1528.84493588	Eh
Nuclear Repulsion	1843.30063860	Eh
Electronic Energy	-3372.14557448	Eh
One Electron Energy	-5763.28504144	Eh
Two Electron Energy	2391.13946696	Eh
Potential Energy	-3052.54721957	Eh
Kinetic Energy	1523.70228369	Eh
Virial Ratio	2.00337510
Dispersion correction	-0.020106185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.10882	-6.92112	0.18770
y	-2.84621	2.42427	-0.42194
z	-7.21510	6.30156	-0.91354
μ [Debye]			2.60186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84493588	Eh
Final Single Point Energy	-1528.86504207
CPCM Dielectric	-0.03460482	Eh
Nuclear Repulsion	1843.3006386	Eh
Dispersion correction	-0.020106185	Eh

Report data

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