Prothiofos_CONF160_water

Title:	Prothiofos_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393943
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_CONF160_water
Cl	-1.027988	2.916797	0.055149
Cl	-5.585514	0.092959	0.288493
S	1.528954	-1.984263	-1.085289
S	0.913108	-0.051889	1.671462
P	1.269407	-0.122893	-0.213513
O	0.077647	0.486659	-1.163816
O	2.510852	0.703959	-0.768700
C	2.390502	-2.879603	0.255349
C	3.829988	-2.450495	0.464480
C	4.493197	-3.295588	1.540904
C	-1.241781	0.372453	-0.812477
C	2.826542	2.031086	-0.276143
C	-1.888546	1.453574	-0.225000
C	-1.948190	-0.791030	-1.067244
C	3.959803	1.970921	0.712977
C	-3.229256	1.375317	0.114078
C	-3.289376	-0.884527	-0.734883
C	-3.914424	0.198713	-0.139803
H	2.336624	-3.923832	-0.058175
H	1.797390	-2.780518	1.164599
H	4.377232	-2.538960	-0.475660
H	3.868375	-1.398136	0.754358
H	4.485471	-4.354511	1.278302
H	5.531907	-2.997404	1.683930
H	3.983192	-3.186832	2.499091
H	3.099952	2.605959	-1.159291
H	1.943939	2.497546	0.163891
H	-1.454057	-1.630359	-1.537686
H	3.672470	1.439447	1.619466
H	4.838265	1.488914	0.284388
H	4.240016	2.986966	0.992851
H	-3.724670	2.219524	0.572785
H	-3.832250	-1.796704	-0.938376

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	1.720484
Cl2	C18	1.728341
S3	P5	2.071728
S3	C8	1.827897
S4	P5	1.919667
P5	O6	1.641622
P5	O7	1.591572
O6	C11	1.370172
O7	C12	1.450358
C8	C9	1.516572
C8	H19	1.091611
C8	H20	1.090108
C9	H22	1.092228
C9	H21	1.091405
C9	C10	1.520762
C10	H23	1.091026
C10	H24	1.090087
C10	H25	1.090897
C11	C13	1.390056
C11	C14	1.384779
C12	H27	1.090964
C12	H26	1.088661
C12	C15	1.505410
C13	C16	1.385136
C14	C17	1.384914
C14	H28	1.081645
C15	H30	1.089823
C15	H31	1.090503
C15	H29	1.089379
C16	C18	1.385030
C16	H32	1.080987
C17	H33	1.080828
C17	C18	1.384996

Solvation input


CPCM Dielectric	-0.01667009Eh
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	-2636.99793240	Eh
Nuclear Repulsion	2123.29528157	Eh
Electronic Energy	-4760.29321398	Eh
One Electron Energy	-7859.00973824	Eh
Two Electron Energy	3098.71652427	Eh
Potential Energy	-5268.02522337	Eh
Kinetic Energy	2631.02729097	Eh
Virial Ratio	2.00226932
Dispersion correction	-0.017962264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.18853	-40.05153	1.13700
y	-14.83427	14.21359	-0.62067
z	6.15598	-6.53904	-0.38306
μ [Debye]			3.43354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9979324	Eh
Final Single Point Energy	-2637.01589467
CPCM Dielectric	-0.01667009	Eh
Nuclear Repulsion	2123.29528157	Eh
Dispersion correction	-0.017962264	Eh

Report data

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