Fenamiphos_CONF105_gas

Title:	Fenamiphos_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383748
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_CONF105_gas
S	-5.124594	0.445423	-0.164789
P	1.861994	-0.110425	0.153444
O	0.637860	-0.765300	-0.694103
O	1.635724	1.428018	-0.221856
O	1.907195	-0.442974	1.588086
N	3.203480	-0.576722	-0.687554
C	3.911851	-1.821976	-0.387682
C	5.364622	-1.681473	-0.817877
C	3.251072	-3.035601	-1.031064
C	-0.684106	-0.455779	-0.513873
C	-2.619188	-0.104876	0.885848
C	-1.263701	-0.386056	0.745106
C	2.132820	2.464507	0.631086
C	-1.446093	-0.260384	-1.654167
C	-3.387000	0.104508	-0.265600
C	-2.795584	0.011226	-1.519925
C	-3.223427	-0.039513	2.256972
C	3.631381	2.645657	0.521438
C	-5.080155	2.249540	0.009548
H	3.882448	-1.938580	0.696975
H	3.237755	-0.306828	-1.661426
H	5.931057	-2.575594	-0.557865
H	5.446545	-1.548855	-1.899631
H	5.836210	-0.826480	-0.334823
H	2.224055	-3.159860	-0.689605
H	3.796115	-3.948763	-0.788867
H	3.232262	-2.940882	-2.119138
H	-0.660479	-0.567888	1.625497
H	1.613400	3.367649	0.311633
H	1.844571	2.261707	1.664531
H	-0.986989	-0.327121	-2.631293
H	-3.405001	0.159368	-2.401720
H	-3.613100	0.955815	2.476348
H	-4.059413	-0.731176	2.356373
H	-2.485750	-0.281008	3.020684
H	3.935625	3.508609	1.114880
H	4.172621	1.777753	0.895945
H	3.937169	2.823098	-0.509456
H	-4.547373	2.552253	0.909409
H	-6.110645	2.593903	0.083951
H	-4.616794	2.714977	-0.858091

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	1.813065
S1	C15	1.773589
P2	O4	1.599642
P2	N6	1.650544
P2	O5	1.473374
P2	O3	1.626561
O3	C10	1.369628
O4	C13	1.431406
N6	H21	1.011160
N6	C7	1.463684
C7	H20	1.091303
C7	C8	1.521628
C7	C9	1.524288
C8	H23	1.092928
C8	H24	1.089380
C8	H22	1.089912
C9	H25	1.089403
C9	H26	1.090686
C9	H27	1.092351
C10	C14	1.385306
C10	C12	1.387739
C11	C17	1.499786
C11	C12	1.391480
C11	C15	1.399718
C12	H28	1.082602
C13	H30	1.091890
C13	C18	1.513447
C13	H29	1.089731
C14	C16	1.383083
C14	H31	1.081668
C15	C16	1.389894
C16	H32	1.082080
C17	H35	1.088918
C17	H34	1.089565
C17	H33	1.091169
C18	H38	1.089832
C18	H36	1.090607
C18	H37	1.089245
C19	H40	1.089051
C19	H39	1.088688
C19	H41	1.088179

Total SCF energy

	Value	Units
Total Energy	-1528.82909105	Eh
Nuclear Repulsion	1812.94500145	Eh
Electronic Energy	-3341.77409250	Eh
One Electron Energy	-5701.44197346	Eh
Two Electron Energy	2359.66788096	Eh
Potential Energy	-3052.58766049	Eh
Kinetic Energy	1523.75856944	Eh
Virial Ratio	2.00332764
Dispersion correction	-0.018819226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.18916	-15.20648	0.98269
y	3.02619	-2.18248	0.84370
z	1.34211	-2.02206	-0.67996
μ [Debye]			3.71820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82909105	Eh
Final Single Point Energy	-1528.84791027
Nuclear Repulsion	1812.94500145	Eh
Dispersion correction	-0.018819226	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License