Fenamiphos_CONF239_gas

Title:	Fenamiphos_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383720
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_CONF239_gas
S	-4.910319	-0.455118	-0.520303
P	1.995409	0.508821	0.539145
O	0.878702	0.746016	-0.624674
O	3.217379	1.251622	-0.176716
O	1.617635	0.974966	1.881391
N	2.346803	-1.093632	0.453150
C	2.712674	-1.835061	-0.749325
C	1.927569	-3.138240	-0.804942
C	4.216077	-2.067163	-0.822985
C	-0.447582	0.435228	-0.526238
C	-2.314927	-0.787092	0.403842
C	-0.956469	-0.488207	0.377466
C	3.316043	2.681009	-0.132856
C	-1.293891	1.078345	-1.416558
C	-3.170037	-0.122802	-0.482035
C	-2.646718	0.794869	-1.385913
C	-2.823963	-1.806565	1.378878
C	4.095044	3.141788	1.078657
C	-5.470536	0.560195	0.872997
H	2.416351	-1.224332	-1.604694
H	2.617253	-1.515788	1.329236
H	2.170658	-3.779387	0.045554
H	0.855246	-2.946343	-0.788961
H	2.160785	-3.696339	-1.712074
H	4.486688	-2.588064	-1.741947
H	4.558674	-2.680586	0.013781
H	4.757139	-1.122449	-0.794801
H	-0.300508	-0.999602	1.068204
H	3.820560	2.970085	-1.055069
H	2.324223	3.141008	-0.149539
H	-0.892212	1.793073	-2.122161
H	-3.315276	1.295556	-2.073532
H	-3.496636	-2.515188	0.897760
H	-2.002532	-2.360427	1.830985
H	-3.383941	-1.339388	2.191048
H	5.092089	2.702477	1.096765
H	4.207276	4.226146	1.053738
H	3.579690	2.875520	1.999801
H	-6.553365	0.459474	0.930065
H	-5.222999	1.607959	0.717130
H	-5.043107	0.223899	1.815573

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	1.772140
S1	C19	1.812730
P2	O5	1.470248
P2	N6	1.642781
P2	O4	1.599194
P2	O3	1.630267
O3	C10	1.365763
O4	C13	1.433459
N6	C7	1.459289
N6	H21	1.009399
C7	H20	1.091995
C7	C9	1.522996
C7	C8	1.522419
C8	H24	1.090299
C8	H22	1.092477
C8	H23	1.089475
C9	H27	1.089049
C9	H25	1.090440
C9	H26	1.092629
C10	C14	1.386545
C10	C12	1.388661
C11	C12	1.391200
C11	C15	1.399026
C11	C17	1.499713
C12	H28	1.081170
C13	H29	1.090220
C13	H30	1.093428
C13	C18	1.512258
C14	H31	1.081692
C14	C16	1.382548
C15	C16	1.390316
C16	H32	1.081886
C17	H33	1.089087
C17	H34	1.088996
C17	H35	1.091536
C18	H37	1.090435
C18	H38	1.088575
C18	H36	1.089688
C19	H41	1.088228
C19	H40	1.087832
C19	H39	1.089000

Total SCF energy

	Value	Units
Total Energy	-1528.82897619	Eh
Nuclear Repulsion	1823.91202002	Eh
Electronic Energy	-3352.74099621	Eh
One Electron Energy	-5723.23677890	Eh
Two Electron Energy	2370.49578268	Eh
Potential Energy	-3052.59737388	Eh
Kinetic Energy	1523.76839769	Eh
Virial Ratio	2.00332109
Dispersion correction	-0.019494292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.02394	-9.21614	0.80780
y	-6.13940	5.91583	-0.22357
z	2.31109	-2.65048	-0.33938
μ [Debye]			2.29847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82897619	Eh
Final Single Point Energy	-1528.84847049
Nuclear Repulsion	1823.91202002	Eh
Dispersion correction	-0.019494292	Eh

Report data

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