Prothiofos_CONF83_water

Title:	Prothiofos_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393762
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_CONF83_water
Cl	-1.440411	-1.801976	1.328256
Cl	-5.296933	1.532714	-0.335690
S	3.043683	-0.929118	-0.481553
S	1.179688	0.941027	1.711963
P	1.456676	0.337651	-0.089845
O	0.195247	-0.481540	-0.738663
O	1.667894	1.458980	-1.209729
C	3.101822	-1.969512	1.023641
C	2.214486	-3.197417	0.962395
C	2.612834	-4.185283	-0.119632
C	-1.077828	0.021538	-0.630261
C	2.282188	2.736541	-0.930214
C	-1.955103	-0.521361	0.301990
C	-1.515194	1.031250	-1.472454
C	3.775405	2.635533	-0.747085
C	-3.258289	-0.060272	0.397532
C	-2.814173	1.502840	-1.387802
C	-3.672217	0.954769	-0.448811
H	2.864274	-1.333280	1.876643
H	4.152978	-2.249544	1.111043
H	2.277152	-3.681137	1.941026
H	1.173647	-2.895484	0.836647
H	2.527139	-3.749618	-1.115934
H	3.643774	-4.518008	0.010811
H	1.974786	-5.068527	-0.094035
H	2.035585	3.351216	-1.793739
H	1.805816	3.178760	-0.053964
H	-0.845381	1.443254	-2.214288
H	4.044148	2.082403	0.152851
H	4.255200	2.163134	-1.603864
H	4.182700	3.642129	-0.648332
H	-3.934079	-0.488595	1.124640
H	-3.145804	2.288338	-2.051839

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	1.719914
Cl2	C18	1.728155
S3	C8	1.830685
S3	P5	2.068026
S4	P5	1.920234
P5	O6	1.638060
P5	O7	1.598791
O6	C11	1.373156
O7	C12	1.444869
C8	H19	1.090336
C8	C9	1.516201
C8	H20	1.091323
C9	H21	1.093449
C9	C10	1.518336
C9	H22	1.091019
C10	H24	1.091127
C10	H23	1.090764
C10	H25	1.089899
C11	C13	1.390483
C11	C14	1.385675
C12	H27	1.091010
C12	C15	1.507792
C12	H26	1.088262
C13	C16	1.385650
C14	C17	1.384525
C14	H28	1.081071
C15	H29	1.089982
C15	H31	1.090356
C15	H30	1.089695
C16	H32	1.081128
C16	C18	1.384898
C17	C18	1.385036
C17	H33	1.080709

Solvation input


CPCM Dielectric	-0.01668605Eh
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	-2636.99726832	Eh
Nuclear Repulsion	2138.13094463	Eh
Electronic Energy	-4775.12821294	Eh
One Electron Energy	-7888.75580630	Eh
Two Electron Energy	3113.62759336	Eh
Potential Energy	-5268.01900398	Eh
Kinetic Energy	2631.02173567	Eh
Virial Ratio	2.00227118
Dispersion correction	-0.018090049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.13956	-32.09681	1.04275
y	-5.35257	5.70769	0.35512
z	-3.72816	2.96196	-0.76620
μ [Debye]			3.41066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99726832	Eh
Final Single Point Energy	-2637.01535837
CPCM Dielectric	-0.01668605	Eh
Nuclear Repulsion	2138.13094463	Eh
Dispersion correction	-0.018090049	Eh

Report data

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