Prothiofos_CONF713_water

Title:	Prothiofos_CONF713_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393773
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_CONF713_water
Cl	-1.105174	1.695195	2.286026
Cl	-4.804622	1.011151	-1.546680
S	2.253197	-1.542522	-1.228371
S	3.151208	0.316959	1.489653
P	1.858574	-0.008480	0.110843
O	0.399208	-0.298361	0.809468
O	1.565728	1.120803	-0.972863
C	2.905785	-2.825488	-0.101991
C	1.867213	-3.458411	0.804594
C	2.464901	-4.620446	1.582392
C	-0.805268	-0.016635	0.224307
C	1.359582	2.507358	-0.597245
C	-1.628271	0.922460	0.838053
C	-1.238057	-0.648539	-0.930300
C	0.301133	3.093351	-1.492223
C	-2.865616	1.241310	0.303601
C	-2.470301	-0.336695	-1.479673
C	-3.268979	0.611247	-0.861941
H	3.732583	-2.392310	0.462344
H	3.329587	-3.565585	-0.783762
H	1.478394	-2.716980	1.504966
H	1.020460	-3.801810	0.207287
H	2.823323	-5.404772	0.914133
H	3.306798	-4.296871	2.196461
H	1.724082	-5.064429	2.247327
H	1.066677	2.583510	0.451674
H	2.313241	3.021973	-0.712188
H	-0.620142	-1.398852	-1.404574
H	0.168953	4.145145	-1.238574
H	0.586095	3.037012	-2.542544
H	-0.659715	2.594462	-1.361774
H	-3.495320	1.974527	0.788313
H	-2.797252	-0.834382	-2.381703

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	1.722607
Cl2	C18	1.728291
S3	P5	2.074248
S3	C8	1.827732
S4	P5	1.917793
P5	O7	1.592312
P5	O6	1.643733
O6	C11	1.368410
O7	C12	1.451248
C8	H19	1.090739
C8	H20	1.091862
C8	C9	1.516944
C9	H22	1.091645
C9	H21	1.091522
C9	C10	1.520699
C10	H24	1.091133
C10	H25	1.089987
C10	H23	1.090965
C11	C13	1.391373
C11	C14	1.385542
C12	H26	1.091707
C12	H27	1.089727
C12	C15	1.504888
C13	C16	1.385037
C14	H28	1.081538
C14	C17	1.384732
C15	H29	1.089991
C15	H30	1.089748
C15	H31	1.090475
C16	H32	1.081240
C16	C18	1.384980
C17	C18	1.384945
C17	H33	1.080855

Solvation input


CPCM Dielectric	-0.01851176Eh
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	-2636.99616587	Eh
Nuclear Repulsion	2145.64592450	Eh
Electronic Energy	-4782.64209037	Eh
One Electron Energy	-7902.86037501	Eh
Two Electron Energy	3120.21828464	Eh
Potential Energy	-5267.99840389	Eh
Kinetic Energy	2631.00223801	Eh
Virial Ratio	2.00227819
Dispersion correction	-0.019580564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.46142	-19.11110	-0.64968
y	-15.40001	14.85420	-0.54582
z	-3.05194	1.90934	-1.14259
μ [Debye]			3.61750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99616587	Eh
Final Single Point Energy	-2637.01574644
CPCM Dielectric	-0.01851176	Eh
Nuclear Repulsion	2145.6459245	Eh
Dispersion correction	-0.019580564	Eh

Report data

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