Prothiofos_CONF71_gas

Title:	Prothiofos_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394297
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_CONF71_gas
Cl	-0.684550	2.835466	0.218331
Cl	-5.488247	0.448270	0.166517
S	1.523520	-2.241007	-0.755272
S	0.872338	-0.241540	1.934663
P	1.336156	-0.353176	0.081678
O	0.254604	0.310749	-0.958268
O	2.678634	0.365574	-0.392344
C	2.227721	-3.159940	0.659524
C	3.659063	-2.789969	1.008952
C	4.642560	-2.945864	-0.138868
C	-1.078612	0.321805	-0.672685
C	3.003436	1.709372	0.009904
C	-1.656888	1.460241	-0.123905
C	-1.871682	-0.778795	-0.951831
C	2.859555	2.657488	-1.156987
C	-3.016758	1.504849	0.134014
C	-3.231459	-0.747787	-0.697125
C	-3.793962	0.395295	-0.153007
H	2.159122	-4.203440	0.345109
H	1.560391	-3.022152	1.510464
H	3.685907	-1.769714	1.396930
H	3.956820	-3.432056	1.842925
H	4.628336	-3.959728	-0.542551
H	4.414766	-2.259542	-0.953730
H	5.659424	-2.738812	0.193682
H	2.378896	2.016581	0.852272
H	4.034508	1.673879	0.362128
H	-1.416648	-1.664663	-1.374306
H	3.174870	3.656382	-0.853423
H	3.481766	2.350245	-1.996700
H	1.826787	2.720327	-1.494874
H	-3.458806	2.394257	0.559594
H	-3.846797	-1.608143	-0.917510

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	1.718665
Cl2	C18	1.724965
S3	P5	2.073523
S3	C8	1.828110
S4	P5	1.913411
P5	O6	1.640743
P5	O7	1.594850
O6	C11	1.363505
O7	C12	1.439824
C8	H19	1.091996
C8	C9	1.519118
C8	H20	1.090144
C9	H21	1.091864
C9	H22	1.093822
C9	C10	1.519559
C10	H25	1.089712
C10	H24	1.089462
C10	H23	1.091367
C11	C13	1.389820
C11	C14	1.384992
C12	H27	1.090152
C12	H26	1.092708
C12	C15	1.510384
C13	C16	1.384832
C14	C17	1.383774
C14	H28	1.081806
C15	H31	1.088451
C15	H29	1.090580
C15	H30	1.089340
C16	H32	1.080542
C16	C18	1.384752
C17	H33	1.080473
C17	C18	1.385320

Total SCF energy

	Value	Units
Total Energy	-2636.99304516	Eh
Nuclear Repulsion	2143.66501116	Eh
Electronic Energy	-4780.65805632	Eh
One Electron Energy	-7899.07353034	Eh
Two Electron Energy	3118.41547403	Eh
Potential Energy	-5268.05527913	Eh
Kinetic Energy	2631.06223397	Eh
Virial Ratio	2.00225415
Dispersion correction	-0.018531666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.32020	-36.52044	0.79977
y	-13.19564	12.83389	-0.36176
z	-1.83820	1.52564	-0.31257
μ [Debye]			2.36837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99304516	Eh
Final Single Point Energy	-2637.01157683
Nuclear Repulsion	2143.66501116	Eh
Dispersion correction	-0.018531666	Eh

Report data

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