Fenamiphos_CONF326_water

Title:	Fenamiphos_CONF326_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383542
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_CONF326_water
S	-4.593346	0.890849	-0.496104
P	2.098918	0.004425	0.794917
O	0.884481	-1.064248	0.606476
O	2.067396	0.742144	-0.622893
O	1.935489	0.896575	1.970939
N	3.461329	-0.899339	0.865573
C	3.866164	-2.055323	0.054499
C	3.575507	-1.871730	-1.424626
C	3.283238	-3.357355	0.585203
C	-0.395284	-0.587496	0.381059
C	-2.188853	-0.149049	-1.171750
C	-0.902821	-0.600444	-0.908420
C	2.059786	2.178724	-0.751077
C	-1.160184	-0.120227	1.433200
C	-2.969289	0.329455	-0.104925
C	-2.447707	0.334730	1.184792
C	-2.718559	-0.161273	-2.572385
C	0.651724	2.710539	-0.853817
C	-5.236373	1.461586	1.085493
H	4.951145	-2.104875	0.166710
H	3.843694	-0.926581	1.802717
H	2.506405	-1.869788	-1.643474
H	4.013865	-0.954179	-1.815566
H	4.012563	-2.704951	-1.974594
H	3.482697	-3.470272	1.651806
H	3.734231	-4.208304	0.073139
H	2.204905	-3.409985	0.433144
H	-0.290495	-0.967944	-1.723348
H	2.591846	2.639482	0.082480
H	2.623441	2.394508	-1.657774
H	-0.773126	-0.119835	2.443482
H	-3.031977	0.693732	2.020348
H	-1.981086	-0.560666	-3.266295
H	-3.620003	-0.772008	-2.659056
H	-2.981033	0.843900	-2.910296
H	0.688108	3.791085	-0.997239
H	0.121955	2.279537	-1.703484
H	0.077501	2.513413	0.052543
H	-4.646658	2.280737	1.493307
H	-5.309348	0.656390	1.814416
H	-6.240416	1.831456	0.883171

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	1.800187
S1	C15	1.762313
P2	N6	1.636443
P2	O5	1.485149
P2	O4	1.598564
P2	O3	1.628628
O3	C10	1.384162
O4	C13	1.442308
N6	H21	1.012514
N6	C7	1.469024
C7	H20	1.091893
C7	C8	1.518551
C7	C9	1.522083
C8	H23	1.089446
C8	H22	1.091273
C8	H24	1.089835
C9	H25	1.090952
C9	H27	1.090272
C9	H26	1.090742
C10	C12	1.385827
C10	C14	1.382177
C11	C12	1.388156
C11	C17	1.497503
C11	C15	1.405760
C12	H28	1.083562
C13	C18	1.508649
C13	H29	1.090964
C13	H30	1.089206
C14	C16	1.387951
C14	H31	1.081889
C15	C16	1.391203
C16	H32	1.080929
C17	H34	1.092296
C17	H33	1.088528
C17	H35	1.092451
C18	H36	1.090630
C18	H38	1.090907
C18	H37	1.090116
C19	H41	1.088963
C19	H39	1.088616
C19	H40	1.088575

Solvation input


CPCM Dielectric	-0.03479559Eh
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	-1528.84192951	Eh
Nuclear Repulsion	1862.48785639	Eh
Electronic Energy	-3391.32978590	Eh
One Electron Energy	-5801.80428922	Eh
Two Electron Energy	2410.47450332	Eh
Potential Energy	-3052.54116967	Eh
Kinetic Energy	1523.69924016	Eh
Virial Ratio	2.00337513
Dispersion correction	-0.020960893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.25673	-3.95674	0.30000
y	-2.06832	1.71760	-0.35072
z	-8.14678	7.29807	-0.84871
μ [Debye]			2.45559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84192951	Eh
Final Single Point Energy	-1528.8628904
CPCM Dielectric	-0.03479559	Eh
Nuclear Repulsion	1862.48785639	Eh
Dispersion correction	-0.020960893	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License