Fenamiphos_CONF113_gas

Title:	Fenamiphos_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383746
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_CONF113_gas
S	-4.983164	1.050761	0.202997
P	1.962878	0.052459	0.367191
O	0.629280	-0.800546	-0.010093
O	1.769663	1.267573	-0.655268
O	2.133275	0.399932	1.788548
N	3.188278	-0.861445	-0.250231
C	3.923650	-1.834764	0.557393
C	5.332102	-1.978137	-0.000781
C	3.209155	-3.179216	0.637889
C	-0.651585	-0.329000	0.080100
C	-2.897767	-0.469052	-0.809736
C	-1.564142	-0.855104	-0.823304
C	2.434081	2.516349	-0.444941
C	-1.055637	0.601557	1.025392
C	-3.307186	0.475484	0.139597
C	-2.382671	0.998616	1.034689
C	-3.856375	-1.058911	-1.800837
C	3.916766	2.452125	-0.745677
C	-5.706876	-0.199590	1.298437
H	3.990621	-1.412639	1.561378
H	3.133033	-1.090216	-1.233411
H	5.922327	-2.659044	0.612542
H	5.316988	-2.385136	-1.015032
H	5.842109	-1.015905	-0.029224
H	2.213465	-3.074557	1.068286
H	3.768510	-3.881424	1.257439
H	3.100872	-3.626405	-0.353006
H	-1.219825	-1.579311	-1.551317
H	1.937569	3.216697	-1.116213
H	2.263891	2.857865	0.578490
H	-0.362750	1.000002	1.753878
H	-2.711263	1.731516	1.759964
H	-3.342902	-1.725164	-2.492568
H	-4.638945	-1.636734	-1.307145
H	-4.357112	-0.283937	-2.379642
H	4.343210	3.453713	-0.679740
H	4.448567	1.817405	-0.037814
H	4.102479	2.075016	-1.751475
H	-5.219839	-0.195270	2.271452
H	-5.644080	-1.197078	0.867192
H	-6.757215	0.055658	1.431158

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	1.813043
S1	C15	1.773095
P2	N6	1.648647
P2	O5	1.473102
P2	O4	1.599768
P2	O3	1.627404
O3	C10	1.367884
O4	C13	1.430080
N6	C7	1.463003
N6	H21	1.010956
C7	C8	1.521792
C7	H20	1.091174
C7	C9	1.524642
C8	H24	1.089407
C8	H22	1.090030
C8	H23	1.092969
C9	H26	1.090787
C9	H25	1.089768
C9	H27	1.092509
C10	C12	1.387690
C10	C14	1.386640
C11	C12	1.388444
C11	C17	1.499715
C11	C15	1.400359
C12	H28	1.083066
C13	H29	1.089779
C13	C18	1.514240
C13	H30	1.092249
C14	C16	1.385194
C14	H31	1.081454
C15	C16	1.389095
C16	H32	1.082192
C17	H33	1.089054
C17	H35	1.089191
C17	H34	1.090884
C18	H38	1.090106
C18	H36	1.090587
C18	H37	1.089381
C19	H41	1.089026
C19	H39	1.088109
C19	H40	1.088530

Total SCF energy

	Value	Units
Total Energy	-1528.82902860	Eh
Nuclear Repulsion	1803.72721494	Eh
Electronic Energy	-3332.55624353	Eh
One Electron Energy	-5682.98628211	Eh
Two Electron Energy	2350.43003857	Eh
Potential Energy	-3052.58621212	Eh
Kinetic Energy	1523.75718353	Eh
Virial Ratio	2.00332851
Dispersion correction	-0.018768035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.40167	-12.67600	0.72567
y	-8.58629	7.99084	-0.59546
z	-3.22722	2.40068	-0.82654
μ [Debye]			3.17910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8290286	Eh
Final Single Point Energy	-1528.84779663
Nuclear Repulsion	1803.72721494	Eh
Dispersion correction	-0.018768035	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License