Prothiofos_CONF3_gas

Title:	Prothiofos_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394392
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_CONF3_gas
Cl	-1.696027	-0.073490	2.542386
Cl	-4.762692	-0.850111	-1.789648
S	1.822724	-0.994153	-0.844288
S	2.973842	1.014263	1.659988
P	1.753867	0.803317	0.206646
O	0.209677	1.017289	0.674960
O	1.835477	1.866301	-0.991361
C	2.221552	-2.162557	0.505654
C	1.076767	-2.442469	1.462870
C	-0.151744	-3.048938	0.805933
C	-0.917907	0.592451	0.048477
C	3.063700	2.507985	-1.364384
C	-1.927130	0.056820	0.844643
C	-1.120590	0.692841	-1.320547
C	3.983907	1.599394	-2.146298
C	-3.115319	-0.379992	0.284228
C	-2.300876	0.248055	-1.891039
C	-3.291026	-0.288637	-1.085905
H	3.095222	-1.773617	1.028907
H	2.524846	-3.068984	-0.022549
H	1.459939	-3.126775	2.225685
H	0.815065	-1.526876	1.995990
H	-0.944114	-3.201717	1.537725
H	-0.550865	-2.406201	0.020978
H	0.075554	-4.016745	0.355674
H	2.756656	3.363355	-1.965069
H	3.559424	2.884258	-0.467177
H	-0.359402	1.127760	-1.952244
H	3.483917	1.172959	-3.015484
H	4.840186	2.174827	-2.499234
H	4.362004	0.782464	-1.532887
H	-3.888381	-0.794613	0.915040
H	-2.446047	0.323583	-2.959122

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	1.718348
Cl2	C18	1.725198
S3	C8	1.829365
S3	P5	2.083291
S4	P5	1.909199
P5	O7	1.603688
P5	O6	1.627767
O6	C11	1.358092
O7	C12	1.435074
C8	H19	1.090123
C8	C9	1.518271
C8	H20	1.092060
C9	H22	1.091337
C9	H21	1.094067
C9	C10	1.519411
C10	H25	1.091351
C10	H23	1.089363
C10	H24	1.090212
C11	C14	1.387583
C11	C13	1.392592
C12	H26	1.089383
C12	H27	1.091927
C12	C15	1.511194
C13	C16	1.384436
C14	C17	1.384330
C14	H28	1.080557
C15	H30	1.090367
C15	H29	1.089643
C15	H31	1.089314
C16	C18	1.384371
C16	H32	1.080490
C17	H33	1.080546
C17	C18	1.384441

Total SCF energy

	Value	Units
Total Energy	-2636.99091097	Eh
Nuclear Repulsion	2175.56447848	Eh
Electronic Energy	-4812.55538945	Eh
One Electron Energy	-7962.57005441	Eh
Two Electron Energy	3150.01466496	Eh
Potential Energy	-5268.04188216	Eh
Kinetic Energy	2631.05097119	Eh
Virial Ratio	2.00225763
Dispersion correction	-0.020431940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.58551	-24.13239	0.45313
y	-6.99928	6.69073	-0.30855
z	-7.21012	6.18500	-1.02511
μ [Debye]			2.95482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99091097	Eh
Final Single Point Energy	-2637.01134291
Nuclear Repulsion	2175.56447848	Eh
Dispersion correction	-0.020431940	Eh

Report data

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