Fenamiphos_CONF530_gas

Title:	Fenamiphos_CONF530_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383688
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_CONF530_gas
S	-4.789862	0.695215	0.493015
P	2.025945	-0.188810	0.204418
O	0.781648	-1.108713	-0.316952
O	1.813524	1.119413	-0.693146
O	2.075933	0.008985	1.663157
N	3.345451	-0.924829	-0.451179
C	4.043328	-2.008864	0.241118
C	5.489924	-2.044239	-0.228097
C	3.359952	-3.358859	0.054646
C	-0.504748	-0.678601	-0.110154
C	-2.548274	0.193971	-1.058864
C	-1.234330	-0.234759	-1.201818
C	1.813600	2.428000	-0.109045
C	-1.065277	-0.703164	1.155898
C	-3.113450	0.182557	0.222745
C	-2.372996	-0.272786	1.307211
C	-3.315350	0.663173	-2.258715
C	0.442146	2.808340	0.401386
C	-4.551262	2.482502	0.681111
H	4.031482	-1.751877	1.301903
H	3.373373	-0.987243	-1.459636
H	6.052842	-2.801805	0.316969
H	5.555439	-2.292522	-1.290448
H	5.975056	-1.081307	-0.074402
H	2.334765	-3.342483	0.422266
H	3.895142	-4.142482	0.592035
H	3.332273	-3.641533	-1.000014
H	-0.766387	-0.230812	-2.178413
H	2.552238	2.489314	0.692924
H	2.132036	3.100305	-0.906201
H	-0.491685	-1.051208	2.003528
H	-2.832202	-0.286553	2.286880
H	-2.745680	0.504162	-3.173269
H	-4.267061	0.141595	-2.352459
H	-3.545694	1.728294	-2.196879
H	0.137947	2.173392	1.232725
H	0.456019	3.840333	0.754859
H	-0.309686	2.729437	-0.384003
H	-5.527943	2.918950	0.885245
H	-4.153635	2.934444	-0.225989
H	-3.888157	2.701883	1.515377

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	1.812927
S1	C15	1.773759
P2	O5	1.472936
P2	N6	1.647006
P2	O4	1.600685
P2	O3	1.632888
O3	C10	1.372070
O4	C13	1.433030
N6	H21	1.010772
N6	C7	1.463366
C7	H20	1.091534
C7	C9	1.524553
C7	C8	1.521202
C8	H24	1.089134
C8	H23	1.092944
C8	H22	1.089899
C9	H27	1.092236
C9	H25	1.089230
C9	H26	1.090541
C10	C12	1.386007
C10	C14	1.384805
C11	C15	1.400741
C11	C12	1.389494
C11	C17	1.499399
C12	H28	1.082924
C13	C18	1.511980
C13	H29	1.092016
C13	H30	1.090345
C14	H31	1.081027
C14	C16	1.385009
C15	C16	1.389847
C16	H32	1.082040
C17	H33	1.089136
C17	H35	1.091497
C17	H34	1.089305
C18	H37	1.090938
C18	H38	1.090098
C18	H36	1.089413
C19	H41	1.088042
C19	H39	1.089065
C19	H40	1.088664

Total SCF energy

	Value	Units
Total Energy	-1528.82807288	Eh
Nuclear Repulsion	1842.28432020	Eh
Electronic Energy	-3371.11239308	Eh
One Electron Energy	-5760.11203379	Eh
Two Electron Energy	2388.99964071	Eh
Potential Energy	-3052.60383050	Eh
Kinetic Energy	1523.77575762	Eh
Virial Ratio	2.00331566
Dispersion correction	-0.020523440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.05353	-8.44411	0.60942
y	3.50744	-2.97535	0.53209
z	-4.01916	3.05431	-0.96485
μ [Debye]			3.20050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82807288	Eh
Final Single Point Energy	-1528.84859632
Nuclear Repulsion	1842.2843202	Eh
Dispersion correction	-0.020523440	Eh

Report data

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