Fenamiphos_CONF524_water

Title:	Fenamiphos_CONF524_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383511
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_CONF524_water
S	-4.668852	0.821663	-0.427391
P	2.072947	0.095547	0.705148
O	0.846188	-0.971662	0.768627
O	1.976413	0.594460	-0.809056
O	1.999057	1.176281	1.720197
N	3.410812	-0.845897	0.836102
C	3.589266	-2.190173	0.266118
C	4.967053	-2.684970	0.670439
C	3.436007	-2.194168	-1.245472
C	-0.443168	-0.531875	0.519230
C	-2.326399	-0.414501	-0.984691
C	-1.029823	-0.823682	-0.702093
C	1.914868	1.986657	-1.178931
C	-1.137742	0.176984	1.481609
C	-3.032651	0.314829	-0.012402
C	-2.432606	0.596095	1.210957
C	-2.947314	-0.738987	-2.308483
C	0.487821	2.449576	-1.335497
C	-5.191262	1.777231	1.006485
H	2.847208	-2.874896	0.689965
H	3.852863	-0.736702	1.740994
H	5.092318	-2.673576	1.754847
H	5.110240	-3.711271	0.333611
H	5.753173	-2.069780	0.229508
H	4.116614	-1.481394	-1.713107
H	2.419946	-1.966412	-1.567915
H	3.673658	-3.186854	-1.628350
H	-0.471922	-1.379586	-1.446498
H	2.447757	2.598176	-0.449429
H	2.452222	2.061329	-2.123580
H	-0.690450	0.395692	2.442085
H	-2.960233	1.148655	1.975486
H	-3.228235	0.164846	-2.853851
H	-2.259462	-1.303441	-2.935441
H	-3.854499	-1.336316	-2.191890
H	-0.045779	1.852591	-2.075367
H	-0.058097	2.406606	-0.392246
H	0.484691	3.485078	-1.677643
H	-6.194031	2.134477	0.776839
H	-4.550425	2.640714	1.175712
H	-5.244240	1.170143	1.908429

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	1.800562
S1	C15	1.762456
P2	O3	1.627238
P2	N6	1.641142
P2	O5	1.484510
P2	O4	1.597200
O3	C10	1.384937
O4	C13	1.441807
N6	H21	1.012997
N6	C7	1.470988
C7	C8	1.518748
C7	H20	1.095053
C7	C9	1.519345
C8	H22	1.091678
C8	H23	1.089610
C8	H24	1.091267
C9	H27	1.090183
C9	H26	1.090056
C9	H25	1.090851
C10	C12	1.385982
C10	C14	1.382421
C11	C12	1.388668
C11	C15	1.405724
C11	C17	1.497749
C12	H28	1.083707
C13	H29	1.090917
C13	C18	1.508400
C13	H30	1.089352
C14	H31	1.081858
C14	C16	1.387652
C15	C16	1.391320
C16	H32	1.080841
C17	H34	1.088497
C17	H33	1.092363
C17	H35	1.092420
C18	H38	1.090568
C18	H37	1.090686
C18	H36	1.090196
C19	H40	1.088537
C19	H41	1.088515
C19	H39	1.088994

Solvation input


CPCM Dielectric	-0.03395689Eh
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	-1528.84323390	Eh
Nuclear Repulsion	1850.86084878	Eh
Electronic Energy	-3379.70408268	Eh
One Electron Energy	-5778.35772774	Eh
Two Electron Energy	2398.65364506	Eh
Potential Energy	-3052.53686395	Eh
Kinetic Energy	1523.69363005	Eh
Virial Ratio	2.00337968
Dispersion correction	-0.020455396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.63276	-6.58593	0.04683
y	-2.61276	2.12255	-0.49021
z	-8.59227	7.83312	-0.75916
μ [Debye]			2.30004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8432339	Eh
Final Single Point Energy	-1528.86368929
CPCM Dielectric	-0.03395689	Eh
Nuclear Repulsion	1850.86084878	Eh
Dispersion correction	-0.020455396	Eh

Report data

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