Fenamiphos_CONF52_water

Title:	Fenamiphos_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383512
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_CONF52_water
S	-5.031030	-0.490916	0.221293
P	1.999516	0.338416	0.152679
O	0.660685	0.968768	-0.510947
O	3.068701	1.357138	-0.447944
O	1.966838	0.248228	1.633218
N	2.214394	-1.094180	-0.610530
C	3.036273	-2.165062	-0.031141
C	4.525702	-1.881821	-0.161131
C	2.654787	-3.480906	-0.686861
C	-0.630391	0.546725	-0.277075
C	-2.972561	1.077490	-0.579216
C	-1.631034	1.394453	-0.733444
C	3.301274	2.647572	0.156964
C	-0.963579	-0.639310	0.354690
C	-3.313321	-0.128773	0.056381
C	-2.304630	-0.967476	0.513056
C	-4.029194	2.010789	-1.085057
C	4.687208	2.683533	0.747812
C	-5.048076	-2.086786	1.052829
H	2.779043	-2.225769	1.027668
H	2.225487	-1.069206	-1.624500
H	4.812234	-1.780432	-1.209754
H	4.806827	-0.963488	0.357229
H	5.111427	-2.694935	0.269549
H	3.221569	-4.300804	-0.245931
H	2.871638	-3.465231	-1.757233
H	1.594181	-3.697288	-0.556974
H	-1.358765	2.321406	-1.224140
H	3.188133	3.387504	-0.634922
H	2.550254	2.864953	0.918692
H	-0.217084	-1.331325	0.718414
H	-2.538352	-1.900928	1.005818
H	-3.586669	2.894175	-1.541766
H	-4.663037	1.532232	-1.835048
H	-4.686581	2.347567	-0.280405
H	5.446565	2.479231	-0.007059
H	4.882172	3.673808	1.159752
H	4.792202	1.957037	1.554110
H	-4.595047	-2.037687	2.041680
H	-4.564955	-2.862238	0.460927
H	-6.097762	-2.351760	1.171228

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	1.763198
S1	C19	1.799595
P2	O5	1.483643
P2	O4	1.594271
P2	N6	1.637373
P2	O3	1.621793
O3	C10	1.378294
O4	C13	1.444030
N6	H21	1.014338
N6	C7	1.469001
C7	C8	1.521684
C7	H20	1.091297
C7	C9	1.518863
C8	H23	1.091359
C8	H24	1.090740
C8	H22	1.091783
C9	H25	1.089905
C9	H26	1.092230
C9	H27	1.090219
C10	C12	1.388597
C10	C14	1.384493
C11	C15	1.405408
C11	C12	1.387064
C11	C17	1.497797
C12	H28	1.083584
C13	H30	1.091565
C13	C18	1.507053
C13	H29	1.089671
C14	H31	1.080942
C14	C16	1.389673
C15	C16	1.389040
C16	H32	1.081098
C17	H33	1.088477
C17	H34	1.092365
C17	H35	1.092265
C18	H38	1.090384
C18	H37	1.090115
C18	H36	1.090042
C19	H39	1.088794
C19	H41	1.089069
C19	H40	1.088614

Solvation input


CPCM Dielectric	-0.03616837Eh
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	-1528.84387149	Eh
Nuclear Repulsion	1797.38080301	Eh
Electronic Energy	-3326.22467450	Eh
One Electron Energy	-5671.31530621	Eh
Two Electron Energy	2345.09063171	Eh
Potential Energy	-3052.54476529	Eh
Kinetic Energy	1523.70089380	Eh
Virial Ratio	2.00337532
Dispersion correction	-0.018125655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.01073	-12.51502	0.49571
y	-7.12617	6.39024	-0.73594
z	-0.72933	-0.50051	-1.22984
μ [Debye]			3.85469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84387149	Eh
Final Single Point Energy	-1528.86199715
CPCM Dielectric	-0.03616837	Eh
Nuclear Repulsion	1797.38080301	Eh
Dispersion correction	-0.018125655	Eh

Report data

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