Fenamiphos_CONF470_gas

Title:	Fenamiphos_CONF470_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383698
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_CONF470_gas
S	-4.713584	1.389668	0.184468
P	2.020864	-0.223670	0.045540
O	0.734148	-0.668826	-0.852867
O	2.072493	1.336669	-0.302671
O	1.941672	-0.589674	1.470854
N	3.302004	-0.868609	-0.763299
C	3.817390	-2.206715	-0.475963
C	5.296032	-2.253775	-0.832666
C	3.033478	-3.301663	-1.191043
C	-0.519490	-0.186857	-0.571361
C	-2.445426	-0.054760	0.881045
C	-1.160470	-0.516497	0.613642
C	2.320042	2.315393	0.714350
C	-1.142611	0.616444	-1.511706
C	-3.087226	0.735011	-0.080953
C	-2.428132	1.063257	-1.261402
C	-3.104209	-0.421702	2.176615
C	1.040876	2.728802	1.405335
C	-5.730472	-0.063903	-0.186693
H	3.717398	-2.349512	0.601501
H	3.442069	-0.559179	-1.715136
H	5.853447	-1.487880	-0.295157
H	5.721947	-3.225451	-0.582606
H	5.449205	-2.098107	-1.903579
H	1.980131	-3.283771	-0.913318
H	3.428399	-4.287498	-0.942112
H	3.095242	-3.185211	-2.275279
H	-0.650024	-1.135522	1.340014
H	3.046570	1.942075	1.439675
H	2.773865	3.160996	0.197071
H	-0.630681	0.878438	-2.427682
H	-2.932779	1.685470	-1.988489
H	-2.370402	-0.764166	2.904621
H	-3.645719	0.422338	2.601119
H	-3.826469	-1.229504	2.041084
H	1.246033	3.541464	2.103396
H	0.298645	3.077683	0.687545
H	0.612530	1.901132	1.969350
H	-5.556527	-0.414240	-1.201820
H	-6.771238	0.243689	-0.095443
H	-5.550609	-0.876639	0.514412

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	1.773151
S1	C19	1.812371
P2	O3	1.631238
P2	N6	1.646659
P2	O4	1.599554
P2	O5	1.473686
O3	C10	1.372278
O4	C13	1.433008
N6	H21	1.010623
N6	C7	1.462434
C7	C8	1.521786
C7	H20	1.091475
C7	C9	1.524719
C8	H23	1.089994
C8	H22	1.089138
C8	H24	1.092954
C9	H27	1.092220
C9	H25	1.089491
C9	H26	1.090779
C10	C12	1.386993
C10	C14	1.384854
C11	C17	1.499047
C11	C12	1.391337
C11	C15	1.400388
C12	H28	1.082295
C13	H29	1.092385
C13	C18	1.511500
C13	H30	1.090219
C14	H31	1.081538
C14	C16	1.383784
C15	C16	1.391262
C16	H32	1.081884
C17	H33	1.088920
C17	H35	1.092050
C17	H34	1.088963
C18	H36	1.090779
C18	H37	1.089884
C18	H38	1.089326
C19	H40	1.089097
C19	H41	1.088319
C19	H39	1.087877

Total SCF energy

	Value	Units
Total Energy	-1528.82898502	Eh
Nuclear Repulsion	1829.14867768	Eh
Electronic Energy	-3357.97766270	Eh
One Electron Energy	-5733.98975710	Eh
Two Electron Energy	2376.01209441	Eh
Potential Energy	-3052.58998651	Eh
Kinetic Energy	1523.76100149	Eh
Virial Ratio	2.00332597
Dispersion correction	-0.019711820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.05819	-6.59467	0.46352
y	-7.39147	7.17302	-0.21844
z	1.89279	-2.62248	-0.72970
μ [Debye]			2.26638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82898502	Eh
Final Single Point Energy	-1528.84869684
Nuclear Repulsion	1829.14867768	Eh
Dispersion correction	-0.019711820	Eh

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