Prothiofos_CONF68_gas

Title:	Prothiofos_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394300
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_CONF68_gas
Cl	-0.848099	1.448683	-2.417551
Cl	-5.353449	1.078289	0.473229
S	2.992663	-0.840304	-0.824035
S	1.356014	-0.595781	2.177115
P	1.406368	-0.132475	0.311909
O	0.145076	-0.632107	-0.593566
O	1.372629	1.427208	-0.030996
C	3.641409	-2.229775	0.172924
C	3.137705	-3.596692	-0.258070
C	1.645688	-3.808510	-0.063823
C	-1.126517	-0.214770	-0.313544
C	1.871101	2.428208	0.865197
C	-1.720547	0.757450	-1.110985
C	-1.846799	-0.786532	0.723023
C	3.379618	2.432398	0.961492
C	-3.027072	1.154443	-0.873248
C	-3.150506	-0.393600	0.971118
C	-3.729136	0.579246	0.172862
H	3.417438	-2.026144	1.221417
H	4.722870	-2.160565	0.050216
H	3.408263	-3.774240	-1.301333
H	3.692871	-4.334191	0.329741
H	1.343361	-3.599088	0.962810
H	1.062004	-3.166424	-0.722511
H	1.372904	-4.839053	-0.289703
H	1.503317	3.368048	0.455502
H	1.420748	2.286971	1.850202
H	-1.380389	-1.547465	1.332748
H	3.697936	3.281367	1.567255
H	3.754174	1.527321	1.439103
H	3.843922	2.523466	-0.019679
H	-3.485589	1.906416	-1.499298
H	-3.709310	-0.841216	1.780355

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	1.716416
Cl2	C18	1.725589
S3	P5	2.075505
S3	C8	1.829051
S4	P5	1.922546
P5	O7	1.597289
P5	O6	1.631065
O6	C11	1.367308
O7	C12	1.433052
C8	H20	1.090599
C8	H19	1.091314
C8	C9	1.519189
C9	H21	1.092302
C9	C10	1.519445
C9	H22	1.094365
C10	H25	1.089703
C10	H24	1.089418
C10	H23	1.090520
C11	C13	1.390682
C11	C14	1.385709
C12	C15	1.511593
C12	H26	1.089226
C12	H27	1.092246
C13	C16	1.386048
C14	C17	1.384052
C14	H28	1.080889
C15	H29	1.090424
C15	H30	1.089756
C15	H31	1.089297
C16	C18	1.384952
C16	H32	1.080574
C17	H33	1.080503
C17	C18	1.385083

Total SCF energy

	Value	Units
Total Energy	-2636.99120696	Eh
Nuclear Repulsion	2144.09772357	Eh
Electronic Energy	-4781.08893053	Eh
One Electron Energy	-7899.99459461	Eh
Two Electron Energy	3118.90566408	Eh
Potential Energy	-5268.05083428	Eh
Kinetic Energy	2631.05962732	Eh
Virial Ratio	2.00225445
Dispersion correction	-0.018340534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.06858	-29.25687	0.81171
y	-13.80429	13.72150	-0.08279
z	9.10889	-8.90557	0.20332
μ [Debye]			2.13732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99120696	Eh
Final Single Point Energy	-2637.00954749
Nuclear Repulsion	2144.09772357	Eh
Dispersion correction	-0.018340534	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License