Fenthion_CONF20_gas

Title:	Fenthion_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383475
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_CONF20_gas
S	-4.345592	0.535214	-0.734174
S	2.491764	-1.794209	-0.910504
P	2.377753	-0.349881	0.340985
O	1.118361	-0.349622	1.348910
O	3.495761	-0.238922	1.465845
O	2.380242	1.119021	-0.300637
C	-2.008580	1.293267	0.384814
C	-0.151495	-0.179746	0.836733
C	-2.721377	0.202264	-0.138318
C	-0.723839	1.082449	0.863421
C	-0.850628	-1.255628	0.325541
C	-2.135706	-1.058068	-0.157028
C	-2.617683	2.662251	0.423628
C	-4.900410	-1.061584	-1.348067
C	4.857577	-0.507072	1.161659
C	1.950132	1.385968	-1.630397
H	-0.160823	1.911897	1.273326
H	-0.400809	-2.238418	0.302888
H	-2.669200	-1.910964	-0.551395
H	-2.885133	3.010028	-0.576648
H	-3.532587	2.676539	1.019893
H	-1.929802	3.387342	0.855001
H	-4.962220	-1.806800	-0.556636
H	-4.271288	-1.429178	-2.157336
H	-5.901865	-0.898092	-1.741566
H	5.382068	-0.574218	2.111190
H	5.294103	0.298656	0.569971
H	4.966095	-1.447697	0.620557
H	2.306257	0.624475	-2.324241
H	2.365972	2.351866	-1.907189
H	0.862418	1.434790	-1.684252

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	1.761810
S1	C14	1.798458
S2	P3	1.914499
P3	O5	1.589831
P3	O4	1.613066
P3	O6	1.602922
O4	C8	1.379753
O5	C15	1.420907
O6	C16	1.422855
C7	C9	1.404291
C7	C13	1.498876
C7	C10	1.387108
C8	C11	1.381168
C8	C10	1.386155
C9	C12	1.389891
C10	H17	1.083048
C11	H18	1.081077
C11	C12	1.386841
C12	H19	1.080543
C13	H22	1.088586
C13	H21	1.092147
C13	H20	1.092259
C14	H23	1.088821
C14	H24	1.088961
C14	H25	1.088340
C15	H26	1.086834
C15	H28	1.090570
C15	H27	1.090801
C16	H29	1.090007
C16	H31	1.090140
C16	H30	1.087426

Total SCF energy

	Value	Units
Total Energy	-1753.69372906	Eh
Nuclear Repulsion	1548.07469728	Eh
Electronic Energy	-3301.76842634	Eh
One Electron Energy	-5490.71291556	Eh
Two Electron Energy	2188.94448922	Eh
Potential Energy	-3502.57790808	Eh
Kinetic Energy	1748.88417902	Eh
Virial Ratio	2.00275007
Dispersion correction	-0.013648522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.57866	7.41305	-0.16561
y	5.72055	-5.23152	0.48902
z	-4.76483	4.35979	-0.40504
μ [Debye]			1.66799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69372906	Eh
Final Single Point Energy	-1753.70737758
Nuclear Repulsion	1548.07469728	Eh
Dispersion correction	-0.013648522	Eh

Report data

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