Fenamiphos_CONF13_gas

Title:	Fenamiphos_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383737
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_CONF13_gas
S	-4.531110	-1.012617	-0.034627
P	2.193384	0.539970	0.877856
O	0.985907	1.117302	-0.054065
O	3.435015	1.128565	0.058785
O	2.126746	0.897819	2.305102
N	2.187763	-1.073310	0.584602
C	2.165675	-1.729226	-0.716524
C	1.093024	-2.809184	-0.731648
C	3.537455	-2.279010	-1.087437
C	-0.291462	0.625024	0.032797
C	-2.238933	-0.147364	-1.176586
C	-0.944995	0.349246	-1.159533
C	3.938666	2.446764	0.296015
C	-0.934784	0.410568	1.238406
C	-2.889839	-0.374474	0.046099
C	-2.228056	-0.091140	1.234023
C	-2.921768	-0.439684	-2.478370
C	3.176704	3.509219	-0.466877
C	-5.025635	-1.097604	1.691958
H	1.893461	-0.970880	-1.454232
H	2.388253	-1.660277	1.379645
H	0.116651	-2.391327	-0.488704
H	1.030066	-3.281144	-1.712648
H	1.318390	-3.594291	-0.005915
H	4.284776	-1.486663	-1.093300
H	3.519277	-2.739241	-2.076133
H	3.858034	-3.042951	-0.375663
H	-0.428411	0.526778	-2.095382
H	3.934135	2.659354	1.367448
H	4.978568	2.419703	-0.030506
H	-0.444204	0.633699	2.176165
H	-2.710063	-0.253548	2.187513
H	-3.843223	0.136877	-2.583802
H	-2.279733	-0.196742	-3.323353
H	-3.194747	-1.494105	-2.559778
H	3.675970	4.470849	-0.342684
H	3.143429	3.283654	-1.532330
H	2.154156	3.617240	-0.108846
H	-6.047962	-1.470769	1.693658
H	-5.018501	-0.117130	2.166010
H	-4.408392	-1.790086	2.262438

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	1.762814
S1	C19	1.798019
P2	O4	1.599678
P2	O5	1.472932
P2	N6	1.639726
P2	O3	1.630886
O3	C10	1.371698
O4	C13	1.430941
N6	C7	1.457272
N6	H21	1.008375
C7	H20	1.092429
C7	C8	1.522208
C7	C9	1.523686
C8	H23	1.090445
C8	H24	1.092644
C8	H22	1.089463
C9	H26	1.090717
C9	H25	1.089191
C9	H27	1.092245
C10	C14	1.383238
C10	C12	1.387375
C11	C12	1.386069
C11	C15	1.403644
C11	C17	1.498785
C12	H28	1.083600
C13	H30	1.090296
C13	H29	1.092329
C13	C18	1.513737
C14	H31	1.081595
C14	C16	1.387185
C15	C16	1.389028
C16	H32	1.080671
C17	H34	1.088681
C17	H35	1.092222
C17	H33	1.092070
C18	H36	1.090607
C18	H38	1.088788
C18	H37	1.089576
C19	H41	1.089021
C19	H39	1.088305
C19	H40	1.089085

Total SCF energy

	Value	Units
Total Energy	-1528.83120801	Eh
Nuclear Repulsion	1847.96822539	Eh
Electronic Energy	-3376.79943340	Eh
One Electron Energy	-5771.36967987	Eh
Two Electron Energy	2394.57024647	Eh
Potential Energy	-3052.59016013	Eh
Kinetic Energy	1523.75895212	Eh
Virial Ratio	2.00332878
Dispersion correction	-0.020149687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.19573	-4.19300	0.00273
y	-6.29288	5.73378	-0.55910
z	-8.53694	7.89433	-0.64261
μ [Debye]			2.16508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83120801	Eh
Final Single Point Energy	-1528.85135769
Nuclear Repulsion	1847.96822539	Eh
Dispersion correction	-0.020149687	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License