Fenamiphos_CONF366_water

Title:	Fenamiphos_CONF366_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383533
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_CONF366_water
S	-4.340321	-0.746644	-0.906560
P	2.232422	0.538595	0.934804
O	0.789775	1.198053	1.315774
O	2.434316	0.920361	-0.603506
O	3.219373	1.078029	1.900681
N	2.091038	-1.086622	0.901663
C	1.592513	-1.919162	-0.198307
C	0.809085	-3.090232	0.370793
C	2.729223	-2.396680	-1.090740
C	-0.397224	0.720356	0.794312
C	-2.045726	0.687638	-0.968317
C	-0.839357	1.141511	-0.451357
C	2.597948	2.293819	-1.018345
C	-1.157974	-0.151804	1.549038
C	-2.817632	-0.204409	-0.204701
C	-2.367525	-0.610076	1.047543
C	-2.506809	1.150206	-2.316275
C	4.059357	2.646134	-1.143223
C	-5.021304	-1.830898	0.358381
H	0.908676	-1.311054	-0.792908
H	2.646964	-1.577808	1.590751
H	0.417958	-3.711942	-0.434692
H	1.446440	-3.719135	0.996441
H	-0.033312	-2.750337	0.973368
H	3.281746	-1.560996	-1.519481
H	2.344192	-3.000399	-1.913407
H	3.431744	-3.012342	-0.525073
H	-0.251449	1.842803	-1.030921
H	2.093638	2.374054	-1.980586
H	2.089929	2.971015	-0.328439
H	-0.817980	-0.474091	2.524603
H	-2.947344	-1.291115	1.654333
H	-1.781420	1.824926	-2.767803
H	-2.650492	0.312245	-3.002275
H	-3.460059	1.680295	-2.256129
H	4.573739	2.574256	-0.185346
H	4.565023	2.000128	-1.860624
H	4.151244	3.673406	-1.496253
H	-4.383363	-2.692990	0.544955
H	-5.972655	-2.187700	-0.032919
H	-5.212010	-1.301386	1.290339

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	1.762160
S1	C19	1.799839
P2	O3	1.631335
P2	O5	1.482558
P2	O4	1.597781
P2	N6	1.631692
O3	C10	1.381696
O4	C13	1.444041
N6	C7	1.466828
N6	H21	1.012502
C7	C8	1.519552
C7	C9	1.522028
C7	H20	1.091320
C8	H23	1.092326
C8	H24	1.090072
C8	H22	1.090096
C9	H25	1.089710
C9	H27	1.092041
C9	H26	1.090645
C10	C12	1.387279
C10	C14	1.381671
C11	C15	1.405239
C11	C12	1.388731
C11	C17	1.497851
C12	H28	1.083209
C13	H30	1.092084
C13	C18	1.508455
C13	H29	1.089346
C14	C16	1.387272
C14	H31	1.082216
C15	C16	1.391142
C16	H32	1.080832
C17	H33	1.088721
C17	H35	1.092382
C17	H34	1.092437
C18	H38	1.090120
C18	H37	1.089810
C18	H36	1.089625
C19	H39	1.088568
C19	H40	1.088803
C19	H41	1.088714

Solvation input


CPCM Dielectric	-0.03961783Eh
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	-1528.84411454	Eh
Nuclear Repulsion	1866.72957355	Eh
Electronic Energy	-3395.57368809	Eh
One Electron Energy	-5809.16886702	Eh
Two Electron Energy	2413.59517893	Eh
Potential Energy	-3052.54096524	Eh
Kinetic Energy	1523.69685070	Eh
Virial Ratio	2.00337814
Dispersion correction	-0.021121142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24759	-3.70888	-1.46129
y	-9.20989	7.69333	-1.51657
z	-10.95165	9.45457	-1.49708
μ [Debye]			6.56777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84411454	Eh
Final Single Point Energy	-1528.86523568
CPCM Dielectric	-0.03961783	Eh
Nuclear Repulsion	1866.72957355	Eh
Dispersion correction	-0.021121142	Eh

Report data

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