Fenamiphos_CONF388_gas

Title:	Fenamiphos_CONF388_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383706
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_CONF388_gas
S	-5.040084	0.603213	-0.152667
P	1.931325	-0.146846	0.036544
O	0.674163	-0.786798	-0.769536
O	1.770257	1.375481	-0.428297
O	1.974244	-0.412781	1.485533
N	3.254122	-0.699804	-0.779391
C	3.942943	-1.933174	-0.395214
C	5.374865	-1.879335	-0.906824
C	3.216841	-3.181073	-0.885060
C	-0.633683	-0.428126	-0.571106
C	-2.522064	0.035331	0.859510
C	-1.179593	-0.291924	0.697558
C	2.482883	2.405077	0.266050
C	-1.417019	-0.251964	-1.699693
C	-3.312477	0.222011	-0.280528
C	-2.754417	0.065513	-1.543869
C	-3.086824	0.174146	2.241784
C	1.656491	2.983232	1.391479
C	-4.962018	2.407095	0.012632
H	3.965520	-1.945398	0.695643
H	3.281277	-0.503591	-1.771022
H	5.892493	-0.995875	-0.535086
H	5.930699	-2.760062	-0.585506
H	5.405639	-1.857444	-1.999190
H	3.748640	-4.084229	-0.583201
H	3.141797	-3.189173	-1.974684
H	2.206916	-3.239364	-0.480491
H	-0.560828	-0.457832	1.569952
H	3.439209	2.029539	0.641614
H	2.705617	3.165204	-0.483564
H	-0.984030	-0.368932	-2.683975
H	-3.381021	0.198549	-2.415911
H	-3.414534	1.195843	2.439904
H	-3.956491	-0.466409	2.382873
H	-2.343926	-0.083636	2.994821
H	0.701543	3.357206	1.023011
H	1.465463	2.237010	2.160853
H	2.190265	3.816192	1.850532
H	-4.410930	2.705665	0.902618
H	-5.985626	2.768022	0.102078
H	-4.505525	2.861192	-0.864419

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	1.813121
S1	C15	1.773778
P2	N6	1.649638
P2	O4	1.599844
P2	O5	1.473816
P2	O3	1.624734
O3	C10	1.370577
O4	C13	1.431790
N6	H21	1.011222
N6	C7	1.463990
C7	H20	1.091159
C7	C8	1.521527
C7	C9	1.524607
C8	H24	1.093019
C8	H23	1.089898
C8	H22	1.089325
C9	H25	1.090697
C9	H26	1.092235
C9	H27	1.089506
C10	C12	1.387832
C10	C14	1.385048
C11	C17	1.499635
C11	C12	1.391241
C11	C15	1.399746
C12	H28	1.082343
C13	H29	1.093909
C13	C18	1.511217
C13	H30	1.090562
C14	H31	1.081652
C14	C16	1.383368
C15	C16	1.389947
C16	H32	1.082030
C17	H33	1.091105
C17	H35	1.088767
C17	H34	1.089283
C18	H37	1.088704
C18	H38	1.090627
C18	H36	1.089748
C19	H40	1.089056
C19	H39	1.088539
C19	H41	1.088030

Total SCF energy

	Value	Units
Total Energy	-1528.82991281	Eh
Nuclear Repulsion	1818.30205407	Eh
Electronic Energy	-3347.13196688	Eh
One Electron Energy	-5712.17247606	Eh
Two Electron Energy	2365.04050918	Eh
Potential Energy	-3052.58967228	Eh
Kinetic Energy	1523.75975947	Eh
Virial Ratio	2.00332740
Dispersion correction	-0.018822918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.73711	-11.75002	0.98708
y	3.17195	-2.41967	0.75228
z	3.34737	-4.04385	-0.69648
μ [Debye]			3.61734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82991281	Eh
Final Single Point Energy	-1528.84873573
Nuclear Repulsion	1818.30205407	Eh
Dispersion correction	-0.018822918	Eh

Report data

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