Fenamiphos_CONF77_water

Title:	Fenamiphos_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383487
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_CONF77_water
S	-4.876793	-0.606921	-0.017185
P	2.059738	0.556703	0.749377
O	0.878953	0.734123	-0.354858
O	3.268578	1.161986	-0.092594
O	1.777782	1.224617	2.042655
N	2.329022	-1.046239	0.863460
C	2.623788	-1.942729	-0.256675
C	1.835536	-3.232208	-0.091564
C	4.117430	-2.206593	-0.371404
C	-0.438844	0.382460	-0.180094
C	-2.634537	0.355686	-1.198641
C	-1.282222	0.659227	-1.248619
C	3.307011	2.554614	-0.473874
C	-0.945543	-0.212005	0.963348
C	-3.150261	-0.246266	-0.038392
C	-2.297847	-0.523798	1.022063
C	-3.520279	0.670393	-2.364428
C	4.738329	3.023896	-0.436992
C	-5.135525	-1.302496	1.623493
H	2.283376	-1.450841	-1.170194
H	2.622001	-1.381284	1.772924
H	2.023459	-3.906437	-0.927280
H	2.124117	-3.750370	0.825672
H	0.763807	-3.035940	-0.048469
H	4.329427	-2.864331	-1.214716
H	4.494608	-2.689952	0.532391
H	4.674677	-1.281691	-0.519243
H	-0.874952	1.124133	-2.138755
H	2.888742	2.644584	-1.477181
H	2.693568	3.153365	0.202601
H	-0.327460	-0.445532	1.818208
H	-2.666774	-0.988278	1.925476
H	-2.957271	1.138006	-3.170272
H	-3.990342	-0.229468	-2.767477
H	-4.326213	1.351915	-2.083008
H	4.783268	4.066507	-0.751379
H	5.151778	2.958809	0.569458
H	5.368217	2.444474	-1.112166
H	-4.882760	-0.593979	2.410505
H	-4.584177	-2.230063	1.767095
H	-6.199674	-1.523081	1.690946

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	1.763926
S1	C19	1.800720
P2	O5	1.482625
P2	N6	1.629402
P2	O4	1.592663
P2	O3	1.626366
O3	C10	1.375063
O4	C13	1.444391
N6	C7	1.464679
N6	H21	1.012530
C7	C8	1.520315
C7	C9	1.521103
C7	H20	1.091948
C8	H23	1.092288
C8	H22	1.090101
C8	H24	1.090404
C9	H27	1.089874
C9	H25	1.090292
C9	H26	1.092128
C10	C12	1.389112
C10	C14	1.384772
C11	C12	1.386864
C11	C17	1.497544
C11	C15	1.405167
C12	H28	1.083674
C13	C18	1.506737
C13	H29	1.090719
C13	H30	1.091986
C14	C16	1.389024
C14	H31	1.080438
C15	C16	1.388596
C16	H32	1.080742
C17	H34	1.092318
C17	H33	1.088588
C17	H35	1.092337
C18	H37	1.090008
C18	H36	1.089907
C18	H38	1.090114
C19	H41	1.088862
C19	H39	1.088703
C19	H40	1.088571

Solvation input


CPCM Dielectric	-0.03596836Eh
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	-1528.84572374	Eh
Nuclear Repulsion	1810.94417681	Eh
Electronic Energy	-3339.78990055	Eh
One Electron Energy	-5698.22274726	Eh
Two Electron Energy	2358.43284672	Eh
Potential Energy	-3052.55146296	Eh
Kinetic Energy	1523.70573923	Eh
Virial Ratio	2.00337334
Dispersion correction	-0.018498399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.99111	-9.52745	0.46366
y	-7.54732	6.27594	-1.27138
z	-5.55201	4.61752	-0.93449
μ [Debye]			4.18019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84572374	Eh
Final Single Point Energy	-1528.86422214
CPCM Dielectric	-0.03596836	Eh
Nuclear Repulsion	1810.94417681	Eh
Dispersion correction	-0.018498399	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License