Fenthion_CONF7_gas

Title:	Fenthion_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383456
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Fenthion_CONF7_gas
S	-4.496508	-0.409615	0.115799
S	2.452051	-1.731251	-0.517087
P	2.394481	0.079338	0.097998
O	1.210838	1.011166	-0.479470
O	2.230100	0.312025	1.666259
O	3.657007	0.996706	-0.233326
C	-2.201137	0.818360	0.833832
C	-0.111318	0.635175	-0.354888
C	-2.790144	-0.035977	-0.111957
C	-0.858495	1.137753	0.697670
C	-0.686333	-0.204340	-1.287055
C	-2.027297	-0.532858	-1.161956
C	-2.999947	1.370523	1.975905
C	-4.835777	-1.600303	-1.189005
C	2.738007	-0.612466	2.620737
C	4.228758	1.012263	-1.534565
H	-0.386786	1.793724	1.418324
H	-0.097865	-0.602622	-2.101693
H	-2.462362	-1.189728	-1.901246
H	-2.388858	2.009730	2.610701
H	-3.846651	1.964123	1.624838
H	-3.407717	0.572219	2.599709
H	-4.718453	-1.168823	-2.181822
H	-5.877205	-1.891178	-1.065281
H	-4.217601	-2.491894	-1.095105
H	2.454221	-1.635075	2.372344
H	2.305799	-0.338796	3.579852
H	3.824670	-0.549462	2.688097
H	3.581896	1.535613	-2.240257
H	4.413554	0.000405	-1.898400
H	5.172984	1.545608	-1.457244

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	C14	1.798709
S1	C9	1.761578
S2	P3	1.913080
P3	O4	1.613314
P3	O5	1.593928
P3	O6	1.595403
O4	C8	1.380212
O5	C15	1.422562
O6	C16	1.421395
C7	C10	1.386809
C7	C9	1.404043
C7	C13	1.499104
C8	C11	1.379987
C8	C10	1.385185
C9	C12	1.389721
C10	H17	1.082659
C11	C12	1.386275
C11	H18	1.080999
C12	H19	1.080421
C13	H21	1.092024
C13	H20	1.088568
C13	H22	1.092107
C14	H23	1.088864
C14	H24	1.088342
C14	H25	1.088987
C15	H26	1.089937
C15	H28	1.090570
C15	H27	1.087015
C16	H31	1.087197
C16	H29	1.091021
C16	H30	1.091046

Total SCF energy

	Value	Units
Total Energy	-1753.69512197	Eh
Nuclear Repulsion	1538.66691130	Eh
Electronic Energy	-3292.36203328	Eh
One Electron Energy	-5472.10720664	Eh
Two Electron Energy	2179.74517337	Eh
Potential Energy	-3502.58074384	Eh
Kinetic Energy	1748.88562187	Eh
Virial Ratio	2.00275004
Dispersion correction	-0.012899046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.36417	7.36774	0.00357
y	-0.12671	0.23999	0.11328
z	2.03335	-2.00203	0.03131
μ [Debye]			0.29887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69512197	Eh
Final Single Point Energy	-1753.70802102
Nuclear Repulsion	1538.6669113	Eh
Dispersion correction	-0.012899046	Eh

Report data

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