Prothiofos_CONF225_water

Title:	Prothiofos_CONF225_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393910
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_CONF225_water
Cl	-1.065615	2.584266	0.917480
Cl	-4.919198	-1.035477	0.032636
S	2.182046	-1.515707	-1.123058
S	1.654408	0.288909	1.735459
P	1.812003	0.299990	-0.176764
O	0.510315	0.931521	-0.967956
O	2.947994	1.191866	-0.842824
C	2.005110	-2.718241	0.242831
C	0.569010	-3.082415	0.564653
C	0.512942	-4.079025	1.713751
C	-0.752858	0.461427	-0.727463
C	3.406530	2.443579	-0.280386
C	-1.595441	1.139572	0.148329
C	-1.220900	-0.663182	-1.389202
C	2.490841	3.597581	-0.603681
C	-2.883356	0.684923	0.381383
C	-2.503711	-1.131928	-1.163262
C	-3.318817	-0.457306	-0.269929
H	2.533379	-2.327084	1.111979
H	2.559549	-3.588259	-0.112428
H	0.010367	-2.183011	0.830415
H	0.091706	-3.503133	-0.322827
H	0.939024	-3.654777	2.624337
H	-0.516586	-4.363368	1.931053
H	1.065832	-4.990560	1.480621
H	3.531521	2.328778	0.797740
H	4.390738	2.593861	-0.718270
H	-0.577711	-1.175784	-2.090901
H	2.332994	3.698370	-1.677282
H	1.523110	3.506721	-0.112355
H	2.955421	4.517052	-0.246694
H	-3.532130	1.217035	1.063350
H	-2.854564	-2.013758	-1.680706

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	1.720305
Cl2	C18	1.728307
S3	P5	2.080663
S3	C8	1.828400
S4	P5	1.918738
P5	O7	1.590457
P5	O6	1.649002
O6	C11	1.369099
O7	C12	1.446851
C8	C9	1.516105
C8	H19	1.089720
C8	H20	1.091120
C9	H21	1.091622
C9	C10	1.522104
C9	H22	1.091991
C10	H24	1.089954
C10	H25	1.091299
C10	H23	1.091192
C11	C14	1.386257
C11	C13	1.391703
C12	H26	1.091402
C12	C15	1.508220
C12	H27	1.087655
C13	C16	1.385549
C14	H28	1.081126
C14	C17	1.384332
C15	H29	1.089813
C15	H31	1.090276
C15	H30	1.089110
C16	H32	1.081263
C16	C18	1.385107
C17	H33	1.080958
C17	C18	1.384759

Solvation input


CPCM Dielectric	-0.01608668Eh
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	-2636.99496355	Eh
Nuclear Repulsion	2166.01081752	Eh
Electronic Energy	-4803.00578107	Eh
One Electron Energy	-7944.29260434	Eh
Two Electron Energy	3141.28682327	Eh
Potential Energy	-5268.01541064	Eh
Kinetic Energy	2631.02044709	Eh
Virial Ratio	2.00227080
Dispersion correction	-0.019231775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.99444	-19.53737	0.45706
y	-11.69810	11.01424	-0.68386
z	1.38177	-1.98651	-0.60474
μ [Debye]			2.59499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99496355	Eh
Final Single Point Energy	-2637.01419532
CPCM Dielectric	-0.01608668	Eh
Nuclear Repulsion	2166.01081752	Eh
Dispersion correction	-0.019231775	Eh

Report data

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