Fenamiphos_CONF590_water

Title:	Fenamiphos_CONF590_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383506
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_CONF590_water
S	-4.844121	-0.320526	0.038738
P	1.975453	0.389484	0.675493
O	0.975292	0.555673	-0.599185
O	3.286541	1.065761	0.078641
O	1.417451	0.980917	1.915896
N	2.312594	-1.214340	0.818472
C	3.233734	-1.983307	-0.033812
C	2.853779	-1.905804	-1.502229
C	3.225299	-3.422997	0.450928
C	-0.383006	0.369623	-0.420423
C	-2.330657	-1.034048	-0.669090
C	-0.963168	-0.829084	-0.803451
C	3.537585	2.484224	0.166897
C	-1.157845	1.387755	0.103613
C	-3.118031	-0.005550	-0.125354
C	-2.523762	1.196183	0.247463
C	-2.941443	-2.333504	-1.094517
C	2.785346	3.280051	-0.871489
C	-5.463678	1.156231	0.860991
H	4.251728	-1.595257	0.078960
H	2.362683	-1.490112	1.792449
H	3.519879	-2.547110	-2.079567
H	1.831904	-2.251500	-1.664361
H	2.948379	-0.900506	-1.912245
H	3.957891	-4.008957	-0.103510
H	2.245328	-3.881922	0.309545
H	3.484053	-3.489964	1.509384
H	-0.347196	-1.616192	-1.221615
H	3.303980	2.834480	1.173849
H	4.612008	2.586324	0.024401
H	-0.712210	2.331368	0.390142
H	-3.112553	2.003665	0.659282
H	-3.694491	-2.189495	-1.872789
H	-2.185642	-3.010077	-1.489420
H	-3.436715	-2.838001	-0.261898
H	3.130047	4.313830	-0.834866
H	2.971496	2.902472	-1.876938
H	1.710302	3.287047	-0.692665
H	-5.346518	2.048727	0.249018
H	-4.994818	1.307071	1.831971
H	-6.527889	0.986830	1.017901

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	1.762249
S1	C19	1.800212
P2	N6	1.645101
P2	O4	1.591394
P2	O3	1.628725
P2	O5	1.483158
O3	C10	1.382586
O4	C13	1.443208
N6	H21	1.013504
N6	C7	1.471801
C7	H20	1.095268
C7	C8	1.518756
C7	C9	1.519128
C8	H23	1.090881
C8	H22	1.090083
C8	H24	1.089810
C9	H27	1.091681
C9	H26	1.091304
C9	H25	1.089698
C10	C12	1.385712
C10	C14	1.382600
C11	C15	1.404783
C11	C17	1.497543
C11	C12	1.389277
C12	H28	1.083430
C13	H30	1.088630
C13	H29	1.091422
C13	C18	1.509122
C14	H31	1.082171
C14	C16	1.386767
C15	C16	1.391514
C16	H32	1.080878
C17	H34	1.088547
C17	H33	1.092487
C17	H35	1.092276
C18	H38	1.089838
C18	H37	1.090021
C18	H36	1.090348
C19	H40	1.088754
C19	H41	1.088973
C19	H39	1.088479

Solvation input


CPCM Dielectric	-0.03678955Eh
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	-1528.84296069	Eh
Nuclear Repulsion	1833.06458469	Eh
Electronic Energy	-3361.90754538	Eh
One Electron Energy	-5742.97735162	Eh
Two Electron Energy	2381.06980623	Eh
Potential Energy	-3052.55207058	Eh
Kinetic Energy	1523.70910989	Eh
Virial Ratio	2.00336931
Dispersion correction	-0.019336696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.81364	-7.00879	0.80485
y	-5.29638	5.09528	-0.20110
z	-5.67605	5.01326	-0.66279
μ [Debye]			2.69898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84296069	Eh
Final Single Point Energy	-1528.86229739
CPCM Dielectric	-0.03678955	Eh
Nuclear Repulsion	1833.06458469	Eh
Dispersion correction	-0.019336696	Eh

Report data

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