Prothiofos_CONF301_gas

Title:	Prothiofos_CONF301_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394390
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF301_gas
Cl	-0.785128	2.687855	0.632371
Cl	-4.658576	-1.021856	0.521517
S	2.791479	-1.531243	-0.697853
S	1.751190	0.231062	2.047931
P	2.098717	0.232946	0.165569
O	0.803452	0.644874	-0.761723
O	3.160086	1.266044	-0.417581
C	2.816280	-2.667741	0.736835
C	1.486364	-3.342468	1.020850
C	1.018229	-4.273724	-0.085162
C	-0.455126	0.237434	-0.442937
C	3.087521	2.668133	-0.093391
C	-1.318498	1.109709	0.211082
C	-0.904591	-1.023168	-0.802254
C	2.557714	3.468600	-1.259430
C	-2.616527	0.726120	0.504304
C	-2.197269	-1.420997	-0.507678
C	-3.043952	-0.542146	0.148123
H	3.172788	-2.110031	1.601817
H	3.583328	-3.399864	0.475884
H	1.604915	-3.910535	1.948231
H	0.733669	-2.580613	1.233379
H	0.907692	-3.749859	-1.035687
H	1.724967	-5.089732	-0.244454
H	0.054109	-4.717567	0.161389
H	2.476905	2.818775	0.800293
H	4.107039	2.963135	0.153679
H	-0.234354	-1.690994	-1.326663
H	1.522627	3.217424	-1.482077
H	2.599903	4.530320	-1.014297
H	3.156294	3.308613	-2.155376
H	-3.282163	1.410819	1.009863
H	-2.541587	-2.405502	-0.790574

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.718288
Cl2	C18	1.725270
S3	C8	1.830457
S3	P5	2.082734
S4	P5	1.914175
P5	O7	1.591810
P5	O6	1.645377
O6	C11	1.360754
O7	C12	1.440909
C8	C9	1.518090
C8	H19	1.089189
C8	H20	1.091999
C9	H21	1.093979
C9	H22	1.091852
C9	C10	1.519753
C10	H25	1.089638
C10	H23	1.090940
C10	H24	1.091202
C11	C13	1.390689
C11	C14	1.385729
C12	H27	1.089719
C12	H26	1.092802
C12	C15	1.510328
C13	C16	1.384918
C14	C17	1.384218
C14	H28	1.081764
C15	H30	1.090468
C15	H31	1.089318
C15	H29	1.088148
C16	H32	1.080497
C16	C18	1.384939
C17	H33	1.080664
C17	C18	1.385397

Total SCF energy

	Value	Units
Total Energy	-2636.99172665	Eh
Nuclear Repulsion	2166.91370513	Eh
Electronic Energy	-4803.90543178	Eh
One Electron Energy	-7945.41044393	Eh
Two Electron Energy	3141.50501215	Eh
Potential Energy	-5268.04189233	Eh
Kinetic Energy	2631.05016568	Eh
Virial Ratio	2.00225825
Dispersion correction	-0.019666097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.52112	-20.16917	0.35195
y	-12.56021	12.21277	-0.34745
z	-4.28487	3.92560	-0.35927
μ [Debye]			1.55375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99172665	Eh
Final Single Point Energy	-2637.01139275
Nuclear Repulsion	2166.91370513	Eh
Dispersion correction	-0.019666097	Eh

Report data

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