Fenamiphos_CONF281_octanol

Title:	Fenamiphos_CONF281_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383638
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_CONF281_octanol
S	-4.634648	-0.256624	-0.894188
P	2.089346	0.460060	0.675281
O	0.726360	0.324022	1.548451
O	1.678018	1.699002	-0.243774
O	3.235441	0.624545	1.594440
N	2.266742	-0.793699	-0.369639
C	3.071689	-1.982659	-0.077268
C	3.533336	-2.591893	-1.390585
C	2.325867	-2.994319	0.781142
C	-0.518124	0.214993	0.965230
C	-2.282911	-1.177750	0.079886
C	-1.020764	-1.036708	0.643448
C	2.623425	2.271068	-1.166825
C	-1.275788	1.349585	0.741197
C	-3.047500	-0.024598	-0.162052
C	-2.538019	1.224532	0.180389
C	-2.806496	-2.539452	-0.259637
C	3.369441	3.424174	-0.540926
C	-5.276247	1.417641	-1.052072
H	3.952773	-1.643776	0.470294
H	1.544445	-0.929632	-1.067434
H	4.179230	-3.451010	-1.207636
H	2.684633	-2.937980	-1.985881
H	4.093462	-1.870266	-1.986378
H	1.430167	-3.357521	0.272457
H	2.023566	-2.560447	1.735556
H	2.957762	-3.857202	0.997894
H	-0.427981	-1.920991	0.843877
H	3.314888	1.505925	-1.528834
H	2.035659	2.607249	-2.020828
H	-0.895745	2.328060	1.004671
H	-3.112182	2.124759	0.011687
H	-2.084410	-3.312937	-0.001817
H	-3.732475	-2.761663	0.276301
H	-3.025253	-2.634452	-1.326040
H	4.024991	3.876586	-1.286041
H	2.685752	4.195945	-0.186089
H	3.989638	3.099811	0.294653
H	-4.662566	2.032675	-1.708724
H	-5.393415	1.906031	-0.085709
H	-6.262847	1.318862	-1.503553

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	1.763207
S1	C19	1.799928
P2	O5	1.478324
P2	O4	1.596506
P2	N6	1.641718
P2	O3	1.624396
O3	C10	1.378686
O4	C13	1.439818
N6	H21	1.013464
N6	C7	1.465280
C7	H20	1.091318
C7	C9	1.522030
C7	C8	1.519568
C8	H24	1.090622
C8	H22	1.090290
C8	H23	1.092909
C9	H27	1.091256
C9	H26	1.091117
C9	H25	1.092225
C10	C14	1.382586
C10	C12	1.386703
C11	C12	1.389428
C11	C17	1.497882
C11	C15	1.404596
C12	H28	1.083291
C13	C18	1.509286
C13	H29	1.092985
C13	H30	1.089866
C14	H31	1.082250
C14	C16	1.386857
C15	C16	1.391820
C16	H32	1.080987
C17	H35	1.092747
C17	H33	1.089109
C17	H34	1.092723
C18	H38	1.089976
C18	H37	1.090399
C18	H36	1.090696
C19	H39	1.089065
C19	H40	1.089087
C19	H41	1.089482

Solvation input


CPCM Dielectric	-0.03300313Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.85447848	Eh
Nuclear Repulsion	1832.99503274	Eh
Electronic Energy	-3361.84951122	Eh
One Electron Energy	-5741.71707621	Eh
Two Electron Energy	2379.86756499	Eh
Potential Energy	-3052.55422038	Eh
Kinetic Energy	1523.69974190	Eh
Virial Ratio	2.00338304
Dispersion correction	-0.019384774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.01867	-8.10314	-1.08447
y	-6.32919	6.07579	-0.25341
z	-10.44600	7.99998	-2.44602
μ [Debye]			6.83138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85447848	Eh
Final Single Point Energy	-1528.87386326
CPCM Dielectric	-0.03300313	Eh
Nuclear Repulsion	1832.99503274	Eh
Dispersion correction	-0.019384774	Eh

Report data

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