Prothiofos_CONF417_water

Title:	Prothiofos_CONF417_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393849
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_CONF417_water
Cl	-1.481611	2.929960	0.322459
Cl	-5.442556	-0.690954	0.187928
S	1.856261	-1.472211	-0.961383
S	1.078704	0.430225	1.772214
P	1.345808	0.366618	-0.125858
O	0.073464	0.861217	-1.030383
O	2.369087	1.393239	-0.786759
C	1.657135	-2.639774	0.437407
C	2.898278	-2.773531	1.298134
C	4.109353	-3.304433	0.551602
C	-1.200690	0.463725	-0.725270
C	3.616897	1.760124	-0.159088
C	-2.052885	1.361571	-0.091595
C	-1.667932	-0.792049	-1.077459
C	4.663886	0.676866	-0.236190
C	-3.364742	1.014541	0.185606
C	-2.974460	-1.156945	-0.796890
C	-3.808926	-0.249771	-0.165159
H	1.411622	-3.586587	-0.046833
H	0.787459	-2.337202	1.018518
H	3.125953	-1.811388	1.761157
H	2.642563	-3.453817	2.115375
H	3.904596	-4.278710	0.104467
H	4.419277	-2.630062	-0.248328
H	4.958517	-3.421355	1.225022
H	3.938780	2.647598	-0.700418
H	3.424798	2.048859	0.875862
H	-1.014642	-1.487626	-1.586679
H	5.606286	1.086095	0.129086
H	4.418466	-0.186015	0.382879
H	4.820820	0.338597	-1.260053
H	-4.023657	1.721248	0.670596
H	-3.330579	-2.138681	-1.075568

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	1.719779
Cl2	C18	1.728601
S3	C8	1.832885
S3	P5	2.083256
S4	P5	1.917829
P5	O6	1.637575
P5	O7	1.593060
O6	C11	1.369147
O7	C12	1.444162
C8	C9	1.516304
C8	H20	1.088842
C8	H19	1.091430
C9	H21	1.091763
C9	H22	1.093646
C9	C10	1.518509
C10	H25	1.090066
C10	H24	1.091200
C10	H23	1.091362
C11	C13	1.390650
C11	C14	1.385395
C12	C15	1.508502
C12	H27	1.091509
C12	H26	1.088236
C13	C16	1.385005
C14	H28	1.081628
C14	C17	1.385238
C15	H30	1.089973
C15	H29	1.090419
C15	H31	1.089656
C16	H32	1.081119
C16	C18	1.385215
C17	C18	1.385057
C17	H33	1.080874

Solvation input


CPCM Dielectric	-0.01805121Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99425528	Eh
Nuclear Repulsion	2133.33282162	Eh
Electronic Energy	-4770.32707690	Eh
One Electron Energy	-7879.00819152	Eh
Two Electron Energy	3108.68111463	Eh
Potential Energy	-5268.02373560	Eh
Kinetic Energy	2631.02948032	Eh
Virial Ratio	2.00226709
Dispersion correction	-0.018461698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.34888	-40.01756	1.33132
y	-19.92056	18.43624	-1.48432
z	2.37780	-2.64965	-0.27186
μ [Debye]			5.11497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99425528	Eh
Final Single Point Energy	-2637.01271698
CPCM Dielectric	-0.01805121	Eh
Nuclear Repulsion	2133.33282162	Eh
Dispersion correction	-0.018461698	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License