Fenamiphos_CONF114_water

Title:	Fenamiphos_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383566
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_CONF114_water
S	-4.720333	1.155275	-0.026403
P	2.048979	-0.576798	0.673531
O	0.707144	-1.215939	0.017684
O	1.974193	0.881044	0.031899
O	2.092965	-0.636897	2.155690
N	3.277311	-1.375686	-0.046362
C	3.446175	-1.547632	-1.491530
C	2.916193	-2.895609	-1.957851
C	4.912648	-1.375645	-1.851980
C	-0.540992	-0.632633	0.027399
C	-2.258731	0.743709	1.022060
C	-0.983827	0.192163	1.053166
C	2.505214	2.047940	0.692688
C	-1.376251	-0.928100	-1.034848
C	-3.109091	0.438760	-0.052500
C	-2.657543	-0.398526	-1.067537
C	-2.707254	1.649140	2.127590
C	1.468892	3.141306	0.664897
C	-5.505704	0.475884	-1.496446
H	2.877472	-0.757028	-1.985106
H	3.708743	-2.097524	0.518356
H	3.454243	-3.712181	-1.471336
H	1.855290	-3.010866	-1.736951
H	3.046784	-3.007180	-3.034667
H	5.060982	-1.497878	-2.925069
H	5.527032	-2.122399	-1.344171
H	5.277372	-0.387646	-1.571152
H	-0.351510	0.411806	1.904495
H	2.785560	1.811598	1.720091
H	3.409515	2.346913	0.161680
H	-1.035009	-1.571892	-1.835473
H	-3.292205	-0.648845	-1.906083
H	-2.964469	2.642432	1.752482
H	-3.594553	1.260224	2.632416
H	-1.927251	1.771637	2.876989
H	1.879930	4.036272	1.132476
H	1.184540	3.398536	-0.355646
H	0.571057	2.857137	1.215754
H	-5.003677	0.786413	-2.411164
H	-6.517176	0.878934	-1.508677
H	-5.570716	-0.610264	-1.458904

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	1.799835
S1	C15	1.763569
P2	O5	1.484029
P2	O4	1.594549
P2	N6	1.632565
P2	O3	1.624548
O3	C10	1.377746
O4	C13	1.442315
N6	C7	1.465125
N6	H21	1.012961
C7	H20	1.091831
C7	C9	1.519884
C7	C8	1.521637
C8	H24	1.090429
C8	H23	1.089769
C8	H22	1.092238
C9	H25	1.090167
C9	H26	1.092236
C9	H27	1.089968
C10	C12	1.388737
C10	C14	1.383231
C11	C17	1.497723
C11	C15	1.403847
C11	C12	1.389443
C12	H28	1.082972
C13	H29	1.090875
C13	H30	1.090465
C13	C18	1.506713
C14	C16	1.386804
C14	H31	1.082550
C15	C16	1.391130
C16	H32	1.081025
C17	H35	1.088581
C17	H33	1.092472
C17	H34	1.092431
C18	H37	1.090198
C18	H36	1.090205
C18	H38	1.091010
C19	H40	1.088887
C19	H39	1.088654
C19	H41	1.088739

Solvation input


CPCM Dielectric	-0.03539408Eh
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	-1528.84478868	Eh
Nuclear Repulsion	1827.18157253	Eh
Electronic Energy	-3356.02636120	Eh
One Electron Energy	-5730.80873499	Eh
Two Electron Energy	2374.78237379	Eh
Potential Energy	-3052.54346036	Eh
Kinetic Energy	1523.69867169	Eh
Virial Ratio	2.00337738
Dispersion correction	-0.019283924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.25459	-7.88879	0.36580
y	3.19054	-2.92888	0.26167
z	-9.89790	7.71396	-2.18394
μ [Debye]			5.66763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84478868	Eh
Final Single Point Energy	-1528.8640726
CPCM Dielectric	-0.03539408	Eh
Nuclear Repulsion	1827.18157253	Eh
Dispersion correction	-0.019283924	Eh

Report data

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