Fenamiphos_CONF135_water

Title:	Fenamiphos_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383561
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_CONF135_water
S	-4.521333	-1.354422	0.158560
P	1.908876	1.139511	0.159491
O	0.536536	1.629397	-0.566353
O	2.864812	2.019032	-0.768070
O	1.975151	1.425143	1.615377
N	2.133432	-0.439566	-0.202605
C	2.114375	-1.548845	0.752733
C	3.313247	-2.450252	0.503025
C	0.805044	-2.320776	0.679721
C	-0.632510	0.925580	-0.343436
C	-2.329460	-0.553412	-1.211993
C	-1.137479	0.140288	-1.367874
C	4.152938	2.461323	-0.298388
C	-1.298080	1.021839	0.863666
C	-3.010043	-0.458685	0.014502
C	-2.485885	0.325165	1.037493
C	-2.870696	-1.382084	-2.336287
C	5.129337	1.333996	-0.057698
C	-5.098019	-0.940644	1.812932
H	2.210260	-1.117140	1.749342
H	2.063370	-0.713961	-1.175515
H	3.329046	-3.275682	1.215323
H	3.279286	-2.877887	-0.501331
H	4.247977	-1.897833	0.605136
H	-0.046851	-1.683241	0.919687
H	0.810507	-3.151368	1.386849
H	0.650328	-2.734856	-0.319066
H	-0.599073	0.073618	-2.305963
H	4.520382	3.120595	-1.082804
H	4.023250	3.061983	0.603866
H	-0.912929	1.640912	1.663326
H	-2.993713	0.412801	1.987567
H	-2.212780	-1.341841	-3.202562
H	-2.979069	-2.430806	-2.050840
H	-3.856771	-1.033874	-2.652186
H	6.103397	1.764162	0.177554
H	4.839280	0.704566	0.784202
H	5.247234	0.705973	-0.940622
H	-5.276736	0.127223	1.926681
H	-4.412220	-1.287478	2.583934
H	-6.045793	-1.461940	1.938077

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	1.762695
S1	C19	1.800202
P2	O5	1.485120
P2	O4	1.596164
P2	N6	1.635550
P2	O3	1.627930
O3	C10	1.382649
O4	C13	1.440656
N6	H21	1.013289
N6	C7	1.464081
C7	C9	1.521695
C7	H20	1.090318
C7	C8	1.520586
C8	H23	1.092134
C8	H24	1.090557
C8	H22	1.090391
C9	H27	1.092234
C9	H26	1.090845
C9	H25	1.090761
C10	C14	1.381790
C10	C12	1.386056
C11	C15	1.405865
C11	C17	1.497889
C11	C12	1.387926
C12	H28	1.083668
C13	C18	1.510680
C13	H29	1.088560
C13	H30	1.091638
C14	C16	1.387967
C14	H31	1.082150
C15	C16	1.391285
C16	H32	1.080838
C17	H33	1.088534
C17	H35	1.092422
C17	H34	1.092265
C18	H37	1.090464
C18	H36	1.090495
C18	H38	1.089893
C19	H40	1.088604
C19	H41	1.088892
C19	H39	1.088677

Solvation input


CPCM Dielectric	-0.03728496Eh
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	-1528.84362341	Eh
Nuclear Repulsion	1847.35884752	Eh
Electronic Energy	-3376.20247094	Eh
One Electron Energy	-5771.07689002	Eh
Two Electron Energy	2394.87441909	Eh
Potential Energy	-3052.54834917	Eh
Kinetic Energy	1523.70472576	Eh
Virial Ratio	2.00337263
Dispersion correction	-0.020729906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.63648	-9.35144	0.28505
y	-14.25538	12.75845	-1.49694
z	1.94546	-2.64674	-0.70128
μ [Debye]			4.26376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84362341	Eh
Final Single Point Energy	-1528.86435332
CPCM Dielectric	-0.03728496	Eh
Nuclear Repulsion	1847.35884752	Eh
Dispersion correction	-0.020729906	Eh

Report data

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