Prothiofos_CONF346_gas

Title:	Prothiofos_CONF346_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394377
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_CONF346_gas
Cl	-0.761142	0.895471	-2.519654
Cl	-4.719941	-1.368516	0.308097
S	1.897953	-1.025514	-1.270706
S	2.238509	-0.312994	2.077879
P	1.944152	0.338964	0.293084
O	0.548986	1.171010	0.070882
O	2.966685	1.441795	-0.233184
C	2.418768	-2.595665	-0.486385
C	1.297819	-3.621750	-0.433013
C	0.115989	-3.215393	0.431276
C	-0.670603	0.568116	0.151566
C	3.552777	2.411924	0.649456
C	-1.403849	0.376558	-1.015211
C	-1.207535	0.176942	1.368050
C	2.559575	3.433506	1.157047
C	-2.655040	-0.216190	-0.969926
C	-2.456278	-0.418158	1.423585
C	-3.167225	-0.618415	0.252117
H	2.798964	-2.373063	0.511483
H	3.252152	-2.957578	-1.087872
H	0.958570	-3.852128	-1.445801
H	1.739340	-4.544873	-0.046018
H	-0.602006	-4.031065	0.508971
H	0.432119	-2.945971	1.439288
H	-0.409298	-2.358953	0.010626
H	4.035141	1.894820	1.482114
H	4.328244	2.887820	0.051349
H	-0.639957	0.336360	2.273868
H	3.094601	4.206972	1.708776
H	2.022290	3.911282	0.339243
H	1.833465	2.990097	1.837185
H	-3.217109	-0.363892	-1.880680
H	-2.869606	-0.727169	2.372666

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	1.716302
Cl2	C18	1.725315
S3	C8	1.830787
S3	P5	2.075903
S4	P5	1.922807
P5	O7	1.593351
P5	O6	1.639562
O6	C11	1.362860
O7	C12	1.436561
C8	H20	1.089631
C8	C9	1.520600
C8	H19	1.090798
C9	H21	1.092659
C9	H22	1.094012
C9	C10	1.519488
C10	H23	1.089438
C10	H25	1.089203
C10	H24	1.090236
C11	C14	1.386054
C11	C13	1.391299
C12	C15	1.512524
C12	H27	1.088833
C12	H26	1.092424
C13	C16	1.385236
C14	H28	1.080771
C14	C17	1.384409
C15	H29	1.090370
C15	H31	1.089236
C15	H30	1.088921
C16	H32	1.080375
C16	C18	1.384741
C17	H33	1.080316
C17	C18	1.384878

Total SCF energy

	Value	Units
Total Energy	-2636.99045163	Eh
Nuclear Repulsion	2185.83051376	Eh
Electronic Energy	-4822.82096539	Eh
One Electron Energy	-7983.39842206	Eh
Two Electron Energy	3160.57745666	Eh
Potential Energy	-5268.05503932	Eh
Kinetic Energy	2631.06458769	Eh
Virial Ratio	2.00225227
Dispersion correction	-0.019783864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.68895	-19.26494	0.42401
y	-5.20771	5.17054	-0.03718
z	10.48518	-10.34031	0.14487
μ [Debye]			1.14283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99045163	Eh
Final Single Point Energy	-2637.01023549
Nuclear Repulsion	2185.83051376	Eh
Dispersion correction	-0.019783864	Eh

Report data

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