Fenamiphos_CONF100_water

Title:	Fenamiphos_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383568
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_CONF100_water
S	-5.051033	0.426696	0.139403
P	2.030609	0.051334	0.278039
O	0.741550	-0.675518	-0.390195
O	1.991221	1.423539	-0.532876
O	1.964335	0.151470	1.756989
N	3.334068	-0.773360	-0.271934
C	3.857229	-1.961755	0.416950
C	5.269348	-2.221651	-0.077085
C	2.969300	-3.183554	0.230311
C	-0.579895	-0.336217	-0.203703
C	-2.870272	-0.946626	-0.696991
C	-1.507080	-1.179254	-0.803031
C	2.841306	2.532285	-0.172079
C	-1.011973	0.761072	0.521671
C	-3.310421	0.169643	0.033814
C	-2.375153	1.004774	0.631080
C	-3.846345	-1.875834	-1.350098
C	2.110367	3.813364	-0.478174
C	-5.190701	1.907186	1.152057
H	3.904015	-1.719014	1.479647
H	3.438586	-0.813254	-1.280328
H	5.912990	-1.356442	0.080599
H	5.705258	-3.067440	0.454246
H	5.273481	-2.460981	-1.142890
H	3.405820	-4.052364	0.724364
H	2.852870	-3.423100	-0.828467
H	1.976644	-3.031546	0.655520
H	-1.158647	-2.037032	-1.366079
H	3.098806	2.483497	0.887533
H	3.765106	2.458664	-0.747117
H	-0.331028	1.444436	1.009167
H	-2.685720	1.869000	1.201126
H	-4.471032	-1.355372	-2.079520
H	-3.332257	-2.681807	-1.870571
H	-4.520318	-2.328888	-0.619581
H	2.751588	4.659846	-0.233228
H	1.851594	3.885549	-1.534587
H	1.198068	3.901208	0.112097
H	-4.778266	1.760767	2.149041
H	-6.256929	2.105570	1.249397
H	-4.724761	2.771185	0.681359

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	1.799118
S1	C15	1.762656
P2	O5	1.483817
P2	N6	1.637558
P2	O4	1.594391
P2	O3	1.623738
O3	C10	1.376997
O4	C13	1.442961
N6	H21	1.014581
N6	C7	1.469878
C7	H20	1.091072
C7	C8	1.518452
C7	C9	1.521856
C8	H22	1.089828
C8	H24	1.092354
C8	H23	1.089812
C9	H26	1.091764
C9	H27	1.090539
C9	H25	1.090628
C10	C12	1.389092
C10	C14	1.384522
C11	C15	1.404943
C11	C12	1.386958
C11	C17	1.497563
C12	H28	1.083610
C13	H29	1.091542
C13	C18	1.506363
C13	H30	1.090640
C14	H31	1.080891
C14	C16	1.389108
C15	C16	1.388847
C16	H32	1.080875
C17	H34	1.088472
C17	H33	1.092324
C17	H35	1.092315
C18	H37	1.090038
C18	H36	1.089814
C18	H38	1.090149
C19	H39	1.088815
C19	H40	1.088886
C19	H41	1.088646

Solvation input


CPCM Dielectric	-0.03715277Eh
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	-1528.84515443	Eh
Nuclear Repulsion	1797.50751590	Eh
Electronic Energy	-3326.35267032	Eh
One Electron Energy	-5671.66957257	Eh
Two Electron Energy	2345.31690225	Eh
Potential Energy	-3052.54754928	Eh
Kinetic Energy	1523.70239485	Eh
Virial Ratio	2.00337517
Dispersion correction	-0.017854020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01977	-10.09453	0.92523
y	-0.95071	1.48029	0.52958
z	-1.98121	0.72092	-1.26029
μ [Debye]			4.19576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84515443	Eh
Final Single Point Energy	-1528.86300845
CPCM Dielectric	-0.03715277	Eh
Nuclear Repulsion	1797.5075159	Eh
Dispersion correction	-0.017854020	Eh

Report data

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