Prothiofos_CONF713_gas

Title:	Prothiofos_CONF713_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394296
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_CONF713_gas
Cl	-1.246096	2.210096	1.536732
Cl	-5.140259	0.419323	-1.693315
S	1.856258	-1.353564	-1.199614
S	2.796300	0.187236	1.685372
P	1.479600	0.031441	0.313017
O	0.023913	-0.369161	0.949408
O	1.118657	1.297796	-0.591180
C	2.760571	-2.628780	-0.256000
C	1.904987	-3.441964	0.698121
C	2.724545	-4.528215	1.382401
C	-1.151948	-0.177189	0.290095
C	1.745829	2.579014	-0.413459
C	-1.873788	0.994099	0.495542
C	-1.671086	-1.157443	-0.539781
C	1.044174	3.564472	-1.313912
C	-3.103928	1.181264	-0.110932
C	-2.898574	-0.980661	-1.155550
C	-3.606564	0.189396	-0.937118
H	3.582212	-2.136803	0.266751
H	3.195887	-3.265004	-1.029636
H	1.472689	-2.784448	1.454507
H	1.069966	-3.886282	0.151569
H	3.149751	-5.226748	0.660121
H	3.548086	-4.098910	1.954134
H	2.109876	-5.102807	2.074452
H	1.674174	2.882178	0.631994
H	2.805192	2.497326	-0.664965
H	-1.108478	-2.067278	-0.696287
H	1.512349	4.543446	-1.211465
H	1.110454	3.268324	-2.360116
H	-0.006869	3.663545	-1.046234
H	-3.660075	2.091614	0.061221
H	-3.300055	-1.750324	-1.798898

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	1.719512
Cl2	C18	1.725376
S3	P5	2.085225
S3	C8	1.826024
S4	P5	1.908227
P5	O7	1.597344
P5	O6	1.638444
O6	C11	1.361689
O7	C12	1.437515
C8	H19	1.091056
C8	C9	1.517774
C8	H20	1.092151
C9	C10	1.523107
C9	H21	1.091480
C9	H22	1.092427
C10	H25	1.089453
C10	H24	1.090597
C10	H23	1.091071
C11	C14	1.385315
C11	C13	1.391106
C12	H26	1.090878
C12	H27	1.091869
C12	C15	1.508066
C13	C16	1.384228
C14	C17	1.384612
C14	H28	1.081121
C15	H30	1.089330
C15	H31	1.089109
C15	H29	1.089988
C16	H32	1.080589
C16	C18	1.385290
C17	C18	1.384917
C17	H33	1.080493

Total SCF energy

	Value	Units
Total Energy	-2636.99155800	Eh
Nuclear Repulsion	2141.57291353	Eh
Electronic Energy	-4778.56447153	Eh
One Electron Energy	-7894.64608705	Eh
Two Electron Energy	3116.08161552	Eh
Potential Energy	-5268.04103104	Eh
Kinetic Energy	2631.04947304	Eh
Virial Ratio	2.00225845
Dispersion correction	-0.018334904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.60318	-24.51240	0.09077
y	-14.39950	14.07488	-0.32462
z	-1.58169	0.88537	-0.69631
μ [Debye]			1.96635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.991558	Eh
Final Single Point Energy	-2637.0098929
Nuclear Repulsion	2141.57291353	Eh
Dispersion correction	-0.018334904	Eh

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