Fenamiphos_CONF85_gas

Title:	Fenamiphos_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383669
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_CONF85_gas
S	-4.986377	1.105761	0.051441
P	1.931334	-0.093695	0.204025
O	0.636750	-0.589648	-0.646374
O	1.891634	1.462310	-0.161670
O	1.935731	-0.440969	1.636056
N	3.206958	-0.707970	-0.639981
C	3.772600	-2.026055	-0.353594
C	5.260014	-2.010487	-0.674469
C	3.046835	-3.140234	-1.099375
C	-0.649893	-0.176425	-0.422672
C	-2.496872	0.367840	1.035371
C	-1.174326	-0.024441	0.853369
C	2.502936	2.430542	0.696577
C	-1.438159	0.050514	-1.539198
C	-3.298667	0.580911	-0.092176
C	-2.758711	0.422768	-1.363817
C	-3.026059	0.542262	2.427427
C	4.014246	2.413963	0.615940
C	-5.797862	-0.477546	0.397277
H	3.652926	-2.184723	0.719471
H	3.298126	-0.414435	-1.603127
H	5.717715	-2.969041	-0.429623
H	5.433817	-1.828737	-1.737993
H	5.773113	-1.232940	-0.109957
H	3.130847	-3.008884	-2.180679
H	1.987101	-3.162194	-0.847176
H	3.470373	-4.114546	-0.852771
H	-0.553470	-0.218711	1.718358
H	2.111351	3.391129	0.362881
H	2.170641	2.274341	1.724956
H	-1.021345	-0.067375	-2.530346
H	-3.386659	0.599278	-2.227049
H	-2.217610	0.538541	3.156601
H	-3.578785	1.475408	2.527394
H	-3.711949	-0.262521	2.698732
H	4.417934	3.235365	1.208619
H	4.430215	1.486163	1.006852
H	4.359084	2.540209	-0.410198
H	-5.628601	-1.187928	-0.409183
H	-6.866343	-0.281129	0.473772
H	-5.458995	-0.908969	1.337145

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	1.773262
S1	C19	1.812449
P2	N6	1.648301
P2	O5	1.473544
P2	O3	1.626375
P2	O4	1.598894
O3	C10	1.369761
O4	C13	1.430997
N6	H21	1.011002
N6	C7	1.462640
C7	C8	1.521711
C7	H20	1.091314
C7	C9	1.524572
C8	H22	1.090076
C8	H24	1.089277
C8	H23	1.092851
C9	H25	1.092488
C9	H26	1.089552
C9	H27	1.090634
C10	C14	1.385458
C10	C12	1.387952
C11	C17	1.499427
C11	C15	1.399870
C11	C12	1.391451
C12	H28	1.082316
C13	H30	1.091962
C13	C18	1.513550
C13	H29	1.089688
C14	C16	1.383181
C14	H31	1.081668
C15	C16	1.390551
C16	H32	1.081963
C17	H34	1.089156
C17	H33	1.088714
C17	H35	1.091663
C18	H38	1.089867
C18	H36	1.090382
C18	H37	1.089337
C19	H40	1.089074
C19	H39	1.087966
C19	H41	1.088259

Total SCF energy

	Value	Units
Total Energy	-1528.82936701	Eh
Nuclear Repulsion	1809.03905313	Eh
Electronic Energy	-3337.86842014	Eh
One Electron Energy	-5693.66564392	Eh
Two Electron Energy	2355.79722378	Eh
Potential Energy	-3052.58974024	Eh
Kinetic Energy	1523.76037323	Eh
Virial Ratio	2.00332663
Dispersion correction	-0.018789449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.33436	-13.51414	0.82022
y	-6.54983	6.36351	-0.18633
z	1.78847	-2.41815	-0.62968
μ [Debye]			2.67068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82936701	Eh
Final Single Point Energy	-1528.84815646
Nuclear Repulsion	1809.03905313	Eh
Dispersion correction	-0.018789449	Eh

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