Fenamiphos_CONF258_water

Title:	Fenamiphos_CONF258_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383551
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_CONF258_water
S	-4.600387	-1.300045	0.734527
P	1.958416	1.141162	0.290872
O	0.629782	1.105084	-0.639616
O	2.948395	1.517730	-0.907510
O	1.945525	2.117142	1.408634
N	2.170539	-0.401869	0.783445
C	2.236407	-1.577242	-0.089614
C	1.316883	-2.665747	0.441846
C	3.668053	-2.070329	-0.231800
C	-0.567611	0.546261	-0.261066
C	-2.573893	-0.572790	-1.018953
C	-1.329771	-0.008528	-1.278727
C	4.116881	2.327750	-0.670776
C	-1.022889	0.543337	1.048055
C	-3.039671	-0.574135	0.303547
C	-2.257527	-0.028710	1.314420
C	-3.376964	-1.144792	-2.146704
C	5.177911	1.623109	0.139895
C	-5.715669	0.079783	0.364349
H	1.874241	-1.277314	-1.075649
H	2.555239	-0.527118	1.711115
H	1.340142	-3.539112	-0.210642
H	1.627986	-2.986765	1.438441
H	0.285052	-2.317844	0.503157
H	3.711519	-2.944906	-0.881849
H	4.079131	-2.355544	0.739009
H	4.311466	-1.301424	-0.660013
H	-0.946660	0.002775	-2.292105
H	4.494241	2.568388	-1.663307
H	3.821691	3.264369	-0.194738
H	-0.453818	0.983778	1.855205
H	-2.622626	-0.037681	2.333104
H	-4.274100	-0.551206	-2.337706
H	-2.795525	-1.166263	-3.067868
H	-3.710907	-2.159860	-1.929360
H	6.054407	2.268693	0.205697
H	4.851488	1.413211	1.159325
H	5.486541	0.688105	-0.327152
H	-6.725294	-0.244126	0.615496
H	-5.691816	0.344196	-0.691333
H	-5.471513	0.952414	0.967273

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	1.774408
S1	C19	1.812405
P2	O5	1.483946
P2	O4	1.599369
P2	N6	1.633576
P2	O3	1.622460
O3	C10	1.374530
O4	C13	1.441366
N6	C7	1.465630
N6	H21	1.012054
C7	C8	1.520795
C7	C9	1.520843
C7	H20	1.092422
C8	H23	1.092263
C8	H22	1.090435
C8	H24	1.090629
C9	H27	1.090212
C9	H25	1.090568
C9	H26	1.092155
C10	C14	1.386032
C10	C12	1.387196
C11	C15	1.402126
C11	C17	1.497976
C11	C12	1.390580
C12	H28	1.083437
C13	C18	1.509798
C13	H29	1.088772
C13	H30	1.091332
C14	C16	1.386549
C14	H31	1.081352
C15	C16	1.389641
C16	H32	1.082171
C17	H34	1.089530
C17	H33	1.092556
C17	H35	1.090468
C18	H38	1.089779
C18	H37	1.090801
C18	H36	1.090575
C19	H41	1.088400
C19	H40	1.088553
C19	H39	1.089649

Solvation input


CPCM Dielectric	-0.03484627Eh
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	-1528.84093376	Eh
Nuclear Repulsion	1836.32922819	Eh
Electronic Energy	-3365.17016195	Eh
One Electron Energy	-5748.72638789	Eh
Two Electron Energy	2383.55622594	Eh
Potential Energy	-3052.54188003	Eh
Kinetic Energy	1523.70094627	Eh
Virial Ratio	2.00337336
Dispersion correction	-0.020835482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.32727	-8.46542	0.86186
y	-10.10506	8.91144	-1.19361
z	-4.65776	3.63659	-1.02117
μ [Debye]			4.55422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84093376	Eh
Final Single Point Energy	-1528.86176924
CPCM Dielectric	-0.03484627	Eh
Nuclear Repulsion	1836.32922819	Eh
Dispersion correction	-0.020835482	Eh

Report data

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