Prothiofos_CONF579_gas

Title:	Prothiofos_CONF579_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394316
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_CONF579_gas
Cl	-0.654749	1.471469	-2.475877
Cl	-5.049421	2.214344	0.509562
S	2.574992	-1.536702	-1.051339
S	1.109766	-1.174853	2.023761
P	1.224214	-0.593303	0.195179
O	-0.155268	-0.777545	-0.668199
O	1.587389	0.938435	-0.059374
C	2.516795	-3.249776	-0.393751
C	3.615684	-3.533502	0.614753
C	5.016913	-3.417754	0.037308
C	-1.279861	-0.070443	-0.355425
C	1.792677	1.898221	0.988871
C	-1.642886	1.013501	-1.148495
C	-2.086713	-0.437521	0.710228
C	0.495538	2.552656	1.401604
C	-2.805494	1.718955	-0.884273
C	-3.247685	0.264793	0.985964
C	-3.598498	1.339252	0.185275
H	2.613123	-3.884602	-1.276245
H	1.530180	-3.432476	0.030000
H	3.494383	-2.867400	1.470172
H	3.454988	-4.548106	0.991136
H	5.162029	-4.102286	-0.800547
H	5.220256	-2.407195	-0.318411
H	5.767856	-3.656257	0.789805
H	2.275213	1.419112	1.843329
H	2.486599	2.627145	0.572001
H	-1.802121	-1.281556	1.322450
H	-0.009726	3.006041	0.549434
H	-0.181047	1.836585	1.868502
H	0.700987	3.338779	2.129131
H	-3.084300	2.555295	-1.508971
H	-3.874589	-0.025755	1.816610

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	1.717001
Cl2	C18	1.725145
S3	P5	2.066013
S3	C8	1.835873
S4	P5	1.922241
P5	O7	1.594652
P5	O6	1.637784
O6	C11	1.364745
O7	C12	1.436019
C8	H19	1.091366
C8	H20	1.089198
C8	C9	1.518268
C9	H21	1.090939
C9	C10	1.519962
C9	H22	1.094033
C10	H25	1.089519
C10	H23	1.091624
C10	H24	1.090465
C11	C14	1.386136
C11	C13	1.391288
C12	H26	1.092010
C12	H27	1.089329
C12	C15	1.510365
C13	C16	1.385329
C14	C17	1.384605
C14	H28	1.080835
C15	H29	1.089515
C15	H31	1.090639
C15	H30	1.090192
C16	H32	1.080484
C16	C18	1.384544
C17	H33	1.080463
C17	C18	1.385148

Total SCF energy

	Value	Units
Total Energy	-2636.99055866	Eh
Nuclear Repulsion	2138.66594198	Eh
Electronic Energy	-4775.65650064	Eh
One Electron Energy	-7889.00829938	Eh
Two Electron Energy	3113.35179874	Eh
Potential Energy	-5268.04896880	Eh
Kinetic Energy	2631.05841014	Eh
Virial Ratio	2.00225466
Dispersion correction	-0.018756905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.18710	-28.80192	0.38518
y	-14.85081	14.72918	-0.12163
z	11.58656	-11.33971	0.24685
μ [Debye]			1.20323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99055866	Eh
Final Single Point Energy	-2637.00931556
Nuclear Repulsion	2138.66594198	Eh
Dispersion correction	-0.018756905	Eh

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