Fenamiphos_CONF603_gas

Title:	Fenamiphos_CONF603_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383681
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_CONF603_gas
S	-4.721036	-0.813902	-0.552295
P	1.919549	0.719839	0.687576
O	0.714033	1.464084	-0.110397
O	3.078900	1.468226	-0.118964
O	1.914396	0.831695	2.156403
N	1.920605	-0.853053	0.199363
C	1.913793	-1.362015	-1.165556
C	0.711614	-2.270236	-1.393285
C	3.221741	-2.078527	-1.481608
C	-0.548826	0.945686	-0.154813
C	-2.462835	-0.097134	0.886801
C	-1.183932	0.443845	0.973132
C	4.432731	1.310781	0.314997
C	-1.189669	0.944578	-1.383483
C	-3.095592	-0.131193	-0.361595
C	-2.461717	0.408039	-1.475089
C	-3.130229	-0.621146	2.123159
C	4.831001	2.383436	1.303069
C	-4.299404	-2.564139	-0.767269
H	1.823450	-0.501103	-1.832751
H	1.803502	-1.535213	0.932380
H	0.756792	-3.146182	-0.741514
H	-0.224126	-1.748726	-1.197493
H	0.690211	-2.632781	-2.421373
H	4.074400	-1.410256	-1.362726
H	3.227146	-2.454255	-2.505300
H	3.367965	-2.931404	-0.815689
H	-0.687265	0.489423	1.934675
H	4.590272	0.314754	0.741873
H	5.039978	1.371200	-0.589068
H	-0.692665	1.353392	-2.253246
H	-2.973193	0.395060	-2.428638
H	-3.315904	-1.694388	2.058570
H	-2.514067	-0.445860	3.003569
H	-4.097658	-0.146074	2.282640
H	4.246377	2.311920	2.218481
H	5.884728	2.272159	1.561327
H	4.692814	3.377373	0.878623
H	-5.232423	-3.108687	-0.904705
H	-3.790810	-2.964792	0.107893
H	-3.675505	-2.710630	-1.646564

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	1.813096
S1	C15	1.773281
P2	O4	1.598338
P2	O3	1.626017
P2	O5	1.473089
P2	N6	1.646919
O3	C10	1.365841
O4	C13	1.430374
N6	H21	1.008151
N6	C7	1.456740
C7	C8	1.523798
C7	C9	1.524469
C7	H20	1.092923
C8	H22	1.092762
C8	H23	1.088998
C8	H24	1.090349
C9	H27	1.091892
C9	H25	1.089838
C9	H26	1.090480
C10	C12	1.388331
C10	C14	1.385753
C11	C15	1.400012
C11	C12	1.391296
C11	C17	1.499528
C12	H28	1.083199
C13	H30	1.090749
C13	C18	1.511785
C13	H29	1.095040
C14	H31	1.081956
C14	C16	1.383608
C15	C16	1.390121
C16	H32	1.082142
C17	H35	1.089517
C17	H34	1.088808
C17	H33	1.091098
C18	H38	1.089569
C18	H37	1.090605
C18	H36	1.088521
C19	H41	1.088058
C19	H39	1.089011
C19	H40	1.088623

Total SCF energy

	Value	Units
Total Energy	-1528.82857930	Eh
Nuclear Repulsion	1853.20857092	Eh
Electronic Energy	-3382.03715022	Eh
One Electron Energy	-5781.52237566	Eh
Two Electron Energy	2399.48522544	Eh
Potential Energy	-3052.59303507	Eh
Kinetic Energy	1523.76445577	Eh
Virial Ratio	2.00332343
Dispersion correction	-0.021318042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.69163	-9.89929	0.79234
y	-14.92582	13.52809	-1.39774
z	-3.57239	2.66862	-0.90377
μ [Debye]			4.68565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8285793	Eh
Final Single Point Energy	-1528.84989734
Nuclear Repulsion	1853.20857092	Eh
Dispersion correction	-0.021318042	Eh

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