Fenamiphos_CONF384_gas

Title:	Fenamiphos_CONF384_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383707
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_CONF384_gas
S	-4.556921	-1.129267	-0.058459
P	2.073602	0.699403	0.251789
O	0.740961	1.493692	-0.275937
O	3.173084	1.705013	-0.319180
O	2.054618	0.418221	1.698902
N	2.266339	-0.624008	-0.697219
C	2.100532	-2.001522	-0.242905
C	3.337129	-2.818958	-0.591273
C	0.830835	-2.619050	-0.815349
C	-0.483564	0.878643	-0.223380
C	-2.304172	-0.102096	1.023296
C	-1.058477	0.507419	0.984384
C	3.335953	3.016093	0.234301
C	-1.154001	0.642219	-1.409111
C	-2.982764	-0.345208	-0.180966
C	-2.400549	0.035786	-1.384073
C	-2.910206	-0.489247	2.338175
C	4.274844	3.005996	1.420035
C	-5.107745	-1.219389	-1.767998
H	2.009946	-1.959265	0.843048
H	2.352949	-0.497344	-1.694217
H	3.243836	-3.840964	-0.222689
H	3.484027	-2.873564	-1.672724
H	4.230799	-2.378469	-0.151045
H	-0.051942	-2.048881	-0.526297
H	0.703844	-3.643168	-0.462474
H	0.867466	-2.651650	-1.907022
H	-0.529072	0.697700	1.908716
H	3.739786	3.625545	-0.574527
H	2.368741	3.446184	0.507188
H	-0.708806	0.935466	-2.350931
H	-2.904492	-0.138967	-2.324002
H	-3.094814	-1.564157	2.393445
H	-2.255171	-0.222191	3.165150
H	-3.869479	0.007860	2.496988
H	3.866992	2.421603	2.242948
H	5.245077	2.590733	1.149035
H	4.432851	4.026411	1.771128
H	-4.452828	-1.839173	-2.378800
H	-5.208904	-0.232135	-2.216754
H	-6.091179	-1.684683	-1.742156

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	1.762875
S1	C19	1.798347
P2	O3	1.638695
P2	O5	1.474300
P2	O4	1.595656
P2	N6	1.639872
O3	C10	1.371317
O4	C13	1.432410
N6	H21	1.008737
N6	C7	1.459945
C7	C8	1.522739
C7	H20	1.090544
C7	C9	1.523536
C8	H22	1.090438
C8	H24	1.089255
C8	H23	1.092748
C9	H27	1.092774
C9	H26	1.090626
C9	H25	1.089926
C10	C12	1.388174
C10	C14	1.382512
C11	C12	1.387364
C11	C15	1.403509
C11	C17	1.498689
C12	H28	1.082066
C13	H30	1.093135
C13	H29	1.090282
C13	C18	1.512476
C14	H31	1.082228
C14	C16	1.386459
C15	C16	1.389819
C16	H32	1.080724
C17	H34	1.088245
C17	H33	1.092047
C17	H35	1.092036
C18	H38	1.090633
C18	H36	1.088597
C18	H37	1.089604
C19	H39	1.089095
C19	H40	1.089167
C19	H41	1.088260

Total SCF energy

	Value	Units
Total Energy	-1528.83055074	Eh
Nuclear Repulsion	1840.87274443	Eh
Electronic Energy	-3369.70329517	Eh
One Electron Energy	-5757.36563587	Eh
Two Electron Energy	2387.66234070	Eh
Potential Energy	-3052.58899732	Eh
Kinetic Energy	1523.75844658	Eh
Virial Ratio	2.00332868
Dispersion correction	-0.019659536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.40152	-5.56718	-0.16565
y	-8.44017	8.31204	-0.12813
z	-2.15335	0.84521	-1.30814
μ [Debye]			3.36737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83055074	Eh
Final Single Point Energy	-1528.85021027
Nuclear Repulsion	1840.87274443	Eh
Dispersion correction	-0.019659536	Eh

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