Prothiofos_CONF2_water

Title:	Prothiofos_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393922
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_CONF2_water
Cl	-0.993851	2.669561	-0.244111
Cl	-5.395186	-0.333048	0.382957
S	2.904909	-1.042827	-0.852217
S	1.085224	0.278933	1.716457
P	1.509886	0.323413	-0.155288
O	0.235084	0.110761	-1.162083
O	2.076450	1.670755	-0.793819
C	2.697155	-2.436836	0.307743
C	1.420353	-3.232005	0.121489
C	1.393298	-4.434635	1.052663
C	-1.065088	0.018433	-0.753595
C	2.840782	2.627169	-0.030463
C	-1.769488	1.134817	-0.314495
C	-1.710477	-1.204076	-0.843720
C	4.252677	2.167825	0.236900
C	-3.105000	1.031598	0.039028
C	-3.046162	-1.322045	-0.500018
C	-3.728554	-0.201501	-0.054428
H	2.788572	-2.048269	1.322950
H	3.574248	-3.058456	0.116501
H	0.557173	-2.596071	0.327001
H	1.337203	-3.556987	-0.917353
H	1.448236	-4.127404	2.098165
H	0.473030	-5.004212	0.923918
H	2.230023	-5.107370	0.858620
H	2.834061	3.529541	-0.638564
H	2.315075	2.846044	0.900694
H	-1.163862	-2.067322	-1.199874
H	4.775356	1.914713	-0.685112
H	4.797558	2.980047	0.718500
H	4.286270	1.306725	0.904182
H	-3.645653	1.903707	0.380029
H	-3.541492	-2.279690	-0.578493

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	1.721048
Cl2	C18	1.728083
S3	C8	1.825358
S3	P5	2.073261
S4	P5	1.919830
P5	O7	1.595007
P5	O6	1.638285
O6	C11	1.365955
O7	C12	1.442790
C8	H19	1.090865
C8	C9	1.515654
C8	H20	1.091914
C9	C10	1.521228
C9	H21	1.091662
C9	H22	1.091659
C10	H25	1.091024
C10	H23	1.091093
C10	H24	1.089902
C11	C13	1.391151
C11	C14	1.385344
C12	C15	1.508618
C12	H27	1.091479
C12	H26	1.088167
C13	C16	1.385361
C14	C17	1.384233
C14	H28	1.082048
C15	H31	1.089902
C15	H30	1.090201
C15	H29	1.089663
C16	C18	1.384950
C16	H32	1.081278
C17	C18	1.385579
C17	H33	1.081015

Solvation input


CPCM Dielectric	-0.01801625Eh
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	-2636.99535408	Eh
Nuclear Repulsion	2149.17762735	Eh
Electronic Energy	-4786.17298143	Eh
One Electron Energy	-7910.75762025	Eh
Two Electron Energy	3124.58463882	Eh
Potential Energy	-5268.02908372	Eh
Kinetic Energy	2631.03372964	Eh
Virial Ratio	2.00226589
Dispersion correction	-0.018364374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.19265	-28.26701	0.92565
y	-18.12814	17.22324	-0.90490
z	4.38533	-4.56952	-0.18419
μ [Debye]			3.32344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99535408	Eh
Final Single Point Energy	-2637.01371845
CPCM Dielectric	-0.01801625	Eh
Nuclear Repulsion	2149.17762735	Eh
Dispersion correction	-0.018364374	Eh

Report data

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