Fenamiphos_CONF284_gas

Title:	Fenamiphos_CONF284_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383716
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_CONF284_gas
S	-5.066845	0.479820	-0.189333
P	1.844164	-0.071089	0.202035
O	0.708986	-0.610579	-0.830325
O	1.752035	1.495468	-0.117352
O	1.670603	-0.477214	1.607054
N	3.262648	-0.563614	-0.482522
C	3.845051	-1.875522	-0.199002
C	5.355643	-1.794328	-0.363492
C	3.243497	-2.978070	-1.063922
C	-0.621993	-0.334391	-0.629978
C	-2.678052	-0.709538	0.577849
C	-1.317277	-0.938988	0.405283
C	2.201292	2.461568	0.837334
C	-1.261806	0.520553	-1.510338
C	-3.326520	0.161113	-0.307381
C	-2.614799	0.758447	-1.342263
C	-3.403684	-1.385861	1.701747
C	3.709578	2.580426	0.882554
C	-5.088512	1.713728	1.137498
H	3.624015	-2.089024	0.848379
H	3.454586	-0.217396	-1.412956
H	5.778169	-1.022009	0.278067
H	5.823387	-2.744974	-0.107169
H	5.629666	-1.565349	-1.396441
H	3.421827	-2.785861	-2.124333
H	2.167046	-3.058760	-0.917153
H	3.687048	-3.945577	-0.825601
H	-0.793681	-1.605029	1.078608
H	1.752670	3.403446	0.521935
H	1.804185	2.218231	1.825001
H	-0.709200	0.987093	-2.314405
H	-3.134269	1.419499	-2.023299
H	-4.367952	-1.773884	1.376748
H	-2.816446	-2.208402	2.106813
H	-3.598532	-0.693520	2.523259
H	3.989278	3.393126	1.553614
H	4.177038	1.668358	1.251389
H	4.120797	2.802944	-0.101988
H	-6.126836	2.007134	1.285110
H	-4.511060	2.593869	0.862558
H	-4.709039	1.308858	2.073730

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	1.773201
S1	C19	1.812037
P2	O4	1.601436
P2	N6	1.650241
P2	O3	1.626483
P2	O5	1.472800
O3	C10	1.374017
O4	C13	1.430597
N6	H21	1.011145
N6	C7	1.463106
C7	C8	1.521689
C7	H20	1.091534
C7	C9	1.524981
C8	H22	1.089313
C8	H23	1.090052
C8	H24	1.092933
C9	H25	1.092345
C9	H26	1.089403
C9	H27	1.090690
C10	C12	1.385901
C10	C14	1.383952
C11	C15	1.400777
C11	C12	1.390732
C11	C17	1.499033
C12	H28	1.082188
C13	C18	1.513638
C13	H30	1.091967
C13	H29	1.089896
C14	H31	1.081460
C14	C16	1.383992
C15	C16	1.390804
C16	H32	1.081965
C17	H33	1.089036
C17	H34	1.088807
C17	H35	1.091872
C18	H36	1.090429
C18	H37	1.089232
C18	H38	1.089926
C19	H41	1.088324
C19	H39	1.089033
C19	H40	1.087976

Total SCF energy

	Value	Units
Total Energy	-1528.82897119	Eh
Nuclear Repulsion	1814.60482864	Eh
Electronic Energy	-3343.43379982	Eh
One Electron Energy	-5704.84973379	Eh
Two Electron Energy	2361.41593397	Eh
Potential Energy	-3052.59557089	Eh
Kinetic Energy	1523.76659970	Eh
Virial Ratio	2.00332227
Dispersion correction	-0.018910840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.97096	-14.91698	1.05398
y	-0.95587	1.56313	0.60726
z	5.02497	-5.27674	-0.25178
μ [Debye]			3.15737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82897119	Eh
Final Single Point Energy	-1528.84788203
Nuclear Repulsion	1814.60482864	Eh
Dispersion correction	-0.018910840	Eh

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