Fenamiphos_CONF32_gas

Title:	Fenamiphos_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383711
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_CONF32_gas
S	-4.807019	0.823343	0.645108
P	2.015759	-0.223953	-0.038722
O	0.692184	-0.934801	-0.653911
O	1.846248	1.229174	-0.687526
O	2.160178	-0.297709	1.426042
N	3.267062	-0.909020	-0.866801
C	3.946484	-2.112408	-0.387811
C	5.361606	-2.137317	-0.946078
C	3.180391	-3.385063	-0.731102
C	-0.574411	-0.494494	-0.343849
C	-2.332428	-0.074630	1.255430
C	-1.039664	-0.485118	0.963293
C	2.519701	2.352241	-0.108577
C	-1.399265	-0.093137	-1.376343
C	-3.174122	0.325123	0.206089
C	-2.696740	0.307972	-1.098883
C	-2.814242	-0.059558	2.674712
C	1.684309	3.001172	0.971505
C	-5.549542	1.253663	-0.935440
H	4.005461	-2.019790	0.697954
H	3.238765	-0.821602	-1.873657
H	5.913762	-2.993718	-0.559143
H	5.356283	-2.219214	-2.035948
H	5.904195	-1.231906	-0.677203
H	3.702590	-4.267378	-0.358871
H	3.069921	-3.497117	-1.812026
H	2.182786	-3.378525	-0.293231
H	-0.387680	-0.801391	1.767110
H	3.497787	2.058096	0.282632
H	2.694520	3.044480	-0.932815
H	-1.034892	-0.097368	-2.394871
H	-3.325484	0.612716	-1.923284
H	-3.684092	-0.705805	2.810776
H	-2.037013	-0.399303	3.356724
H	-3.111598	0.944654	2.984643
H	1.550185	2.332007	1.819341
H	2.179680	3.905695	1.326802
H	0.702408	3.281050	0.590902
H	-6.567995	1.566035	-0.712082
H	-5.594765	0.401630	-1.612368
H	-5.035632	2.084490	-1.417115

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	1.762757
S1	C19	1.798513
P2	N6	1.649482
P2	O5	1.473713
P2	O4	1.600393
P2	O3	1.623457
O3	C10	1.376325
O4	C13	1.431782
N6	H21	1.011040
N6	C7	1.462596
C7	H20	1.091303
C7	C9	1.524598
C7	C8	1.521464
C8	H22	1.089962
C8	H23	1.092956
C8	H24	1.089250
C9	H26	1.092317
C9	H27	1.089490
C9	H25	1.090746
C10	C14	1.381128
C10	C12	1.387504
C11	C17	1.498911
C11	C12	1.387474
C11	C15	1.403342
C12	H28	1.082235
C13	H30	1.090470
C13	H29	1.093718
C13	C18	1.511810
C14	C16	1.386115
C14	H31	1.081751
C15	C16	1.389655
C16	H32	1.080659
C17	H34	1.088417
C17	H33	1.092148
C17	H35	1.092209
C18	H36	1.088392
C18	H37	1.090775
C18	H38	1.089642
C19	H39	1.088445
C19	H41	1.089214
C19	H40	1.089145

Total SCF energy

	Value	Units
Total Energy	-1528.83150549	Eh
Nuclear Repulsion	1819.14064627	Eh
Electronic Energy	-3347.97215177	Eh
One Electron Energy	-5714.02310299	Eh
Two Electron Energy	2366.05095122	Eh
Potential Energy	-3052.59330585	Eh
Kinetic Energy	1523.76180035	Eh
Virial Ratio	2.00332710
Dispersion correction	-0.018371084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.31299	-10.06317	0.24982
y	-0.93164	1.25617	0.32453
z	-1.50866	0.28575	-1.22291
μ [Debye]			3.27808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83150549	Eh
Final Single Point Energy	-1528.84987658
Nuclear Repulsion	1819.14064627	Eh
Dispersion correction	-0.018371084	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License