Fenamiphos_CONF57_gas

Title:	Fenamiphos_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383684
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_CONF57_gas
S	-4.637931	-0.947078	-0.545267
P	2.171723	0.416639	0.366015
O	0.847056	1.218697	-0.139618
O	3.281585	1.434572	-0.173711
O	2.240394	0.106450	1.805252
N	2.208310	-0.896317	-0.621363
C	2.798474	-2.175514	-0.235353
C	4.269231	-2.265771	-0.624293
C	1.981117	-3.308773	-0.838141
C	-0.407157	0.677436	-0.183102
C	-2.158149	-0.746494	0.675869
C	-0.868007	-0.233582	0.758168
C	3.806939	2.470192	0.663212
C	-1.230300	1.099204	-1.215416
C	-2.991795	-0.315242	-0.362455
C	-2.518088	0.600311	-1.294423
C	-2.624173	-1.741248	1.696974
C	2.836972	3.613025	0.870645
C	-5.542691	0.184197	0.544387
H	2.719698	-2.234408	0.851271
H	2.109990	-0.748397	-1.615633
H	4.846735	-1.465089	-0.162534
H	4.699711	-3.216388	-0.306995
H	4.395642	-2.190666	-1.706558
H	2.364084	-4.275883	-0.511923
H	2.025440	-3.292743	-1.929972
H	0.935449	-3.235486	-0.541225
H	-0.225948	-0.542085	1.573484
H	4.114031	2.048618	1.622702
H	4.703066	2.819190	0.150157
H	-0.863275	1.809158	-1.944784
H	-3.169016	0.918158	-2.098369
H	-2.961694	-2.663786	1.225821
H	-1.826801	-1.985041	2.396980
H	-3.466460	-1.360522	2.275865
H	1.972266	3.310624	1.460085
H	3.337742	4.417656	1.410035
H	2.483325	4.012345	-0.079168
H	-5.185464	0.126075	1.570738
H	-6.588922	-0.116715	0.524562
H	-5.467261	1.211240	0.193947

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	1.772682
S1	C19	1.812655
P2	O4	1.599777
P2	O5	1.473885
P2	N6	1.643200
P2	O3	1.629019
O3	C10	1.366713
O4	C13	1.431414
N6	H21	1.010010
N6	C7	1.460699
C7	H20	1.091066
C7	C8	1.523990
C7	C9	1.521743
C8	H24	1.092208
C8	H23	1.090717
C8	H22	1.089873
C9	H25	1.090130
C9	H26	1.092848
C9	H27	1.089473
C10	C14	1.386046
C10	C12	1.388642
C11	C12	1.390798
C11	C15	1.399664
C11	C17	1.499790
C12	H28	1.082661
C13	H29	1.092086
C13	C18	1.513252
C13	H30	1.089986
C14	H31	1.081998
C14	C16	1.383306
C15	C16	1.389676
C16	H32	1.082157
C17	H33	1.089487
C17	H34	1.088690
C17	H35	1.090649
C18	H36	1.089313
C18	H37	1.090478
C18	H38	1.089343
C19	H40	1.088825
C19	H39	1.088295
C19	H41	1.087803

Total SCF energy

	Value	Units
Total Energy	-1528.82913867	Eh
Nuclear Repulsion	1825.82394047	Eh
Electronic Energy	-3354.65307914	Eh
One Electron Energy	-5727.15902828	Eh
Two Electron Energy	2372.50594914	Eh
Potential Energy	-3052.59475479	Eh
Kinetic Energy	1523.76561611	Eh
Virial Ratio	2.00332303
Dispersion correction	-0.019216353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.57859	-6.19980	0.37879
y	-5.35937	5.58499	0.22562
z	2.56534	-3.05880	-0.49346
μ [Debye]			1.68199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82913867	Eh
Final Single Point Energy	-1528.84835503
Nuclear Repulsion	1825.82394047	Eh
Dispersion correction	-0.019216353	Eh

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