Fenthion_CONF6_gas

Title:	Fenthion_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383457
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_CONF6_gas
S	-4.520321	-0.376191	-0.210864
S	2.266864	0.289818	-1.862728
P	2.404789	0.093957	0.034249
O	1.186414	0.662661	0.920192
O	2.529933	-1.388892	0.609483
O	3.633128	0.821632	0.749453
C	-2.182594	0.946340	-0.485255
C	-0.128966	0.364936	0.633963
C	-2.811342	-0.139193	0.145283
C	-0.840347	1.179922	-0.230135
C	-0.739292	-0.709658	1.248388
C	-2.081899	-0.954179	1.002901
C	-2.940433	1.839221	-1.419798
C	-4.945526	-1.838611	0.743982
C	3.322582	-2.365033	-0.055612
C	4.073128	2.104803	0.326285
H	-0.339336	2.009392	-0.712371
H	-0.180423	-1.344817	1.922176
H	-2.546569	-1.795189	1.497229
H	-3.781138	2.323747	-0.918316
H	-2.298741	2.620611	-1.822933
H	-3.350296	1.278674	-2.262675
H	-5.999189	-2.027971	0.547690
H	-4.821137	-1.680938	1.814378
H	-4.376978	-2.712288	0.428114
H	4.385837	-2.147543	0.054169
H	3.075500	-2.418887	-1.116506
H	3.105276	-3.320195	0.415985
H	4.237207	2.131605	-0.751834
H	5.010880	2.300102	0.840598
H	3.352390	2.877956	0.596766

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	C9	1.761709
S1	C14	1.797555
S2	P3	1.912043
P3	O5	1.595430
P3	O6	1.596823
P3	O4	1.610204
O4	C8	1.378692
O5	C15	1.422496
O6	C16	1.420985
C7	C10	1.386100
C7	C9	1.404024
C7	C13	1.498308
C8	C10	1.384533
C8	C11	1.380133
C9	C12	1.389891
C10	H17	1.082397
C11	C12	1.386596
C11	H18	1.081551
C12	H19	1.080544
C13	H20	1.092261
C13	H21	1.088511
C13	H22	1.092082
C14	H25	1.089188
C14	H23	1.088390
C14	H24	1.089073
C15	H26	1.090809
C15	H27	1.090617
C15	H28	1.087180
C16	H29	1.090862
C16	H31	1.091049
C16	H30	1.087216

Total SCF energy

	Value	Units
Total Energy	-1753.69553298	Eh
Nuclear Repulsion	1535.65042320	Eh
Electronic Energy	-3289.34595618	Eh
One Electron Energy	-5466.09604103	Eh
Two Electron Energy	2176.75008484	Eh
Potential Energy	-3502.58445677	Eh
Kinetic Energy	1748.88892379	Eh
Virial Ratio	2.00274838
Dispersion correction	-0.012877114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.40434	6.55516	0.15083
y	-2.09945	1.64227	-0.45718
z	0.82177	-0.23020	0.59157
μ [Debye]			1.93863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69553298	Eh
Final Single Point Energy	-1753.7084101
Nuclear Repulsion	1535.6504232	Eh
Dispersion correction	-0.012877114	Eh

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