Prothiofos_CONF309_water

Title:	Prothiofos_CONF309_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393886
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_CONF309_water
Cl	-0.928525	2.118453	-2.060506
Cl	-5.506366	1.359448	0.634897
S	2.638306	-0.982091	-1.175126
S	0.961847	-1.237944	1.804596
P	1.140365	-0.351672	0.106607
O	-0.151560	-0.471172	-0.891627
O	1.304375	1.234413	0.139923
C	3.018231	-2.661766	-0.549693
C	4.113220	-2.660815	0.498576
C	4.410743	-4.075094	0.972796
C	-1.393620	-0.035900	-0.501723
C	2.023314	1.925333	1.184015
C	-1.881515	1.173065	-0.985179
C	-2.189851	-0.817860	0.318891
C	3.519342	1.778404	1.058710
C	-3.150208	1.609511	-0.638279
C	-3.459455	-0.394534	0.673078
C	-3.923519	0.820563	0.196941
H	3.321606	-3.218493	-1.437625
H	2.100023	-3.117615	-0.180189
H	5.015317	-2.208137	0.081844
H	3.806102	-2.041731	1.343241
H	4.737430	-4.713130	0.150123
H	5.200997	-4.075070	1.723728
H	3.529390	-4.536229	1.421147
H	1.724450	2.966292	1.076393
H	1.672308	1.572390	2.155304
H	-1.821873	-1.771357	0.670744
H	3.874408	2.088890	0.076471
H	3.993566	2.418208	1.803482
H	3.852233	0.756771	1.242570
H	-3.523314	2.550511	-1.018003
H	-4.074543	-1.012082	1.312226

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	1.719964
Cl2	C18	1.728470
S3	C8	1.832162
S3	P5	2.069806
S4	P5	1.923672
P5	O6	1.637016
P5	O7	1.594890
O6	C11	1.372662
O7	C12	1.443735
C8	C9	1.515873
C8	H19	1.091057
C8	H20	1.089696
C9	H21	1.091953
C9	C10	1.521049
C9	H22	1.091350
C10	H24	1.090138
C10	H25	1.091076
C10	H23	1.091149
C11	C14	1.385227
C11	C13	1.390456
C12	H26	1.088346
C12	C15	1.508439
C12	H27	1.091410
C13	C16	1.385787
C14	H28	1.080909
C14	C17	1.384394
C15	H29	1.089618
C15	H31	1.090117
C15	H30	1.090377
C16	C18	1.384934
C16	H32	1.081147
C17	C18	1.385107
C17	H33	1.080837

Solvation input


CPCM Dielectric	-0.01577114Eh
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	-2636.99521266	Eh
Nuclear Repulsion	2110.66918890	Eh
Electronic Energy	-4747.66440156	Eh
One Electron Energy	-7833.74970197	Eh
Two Electron Energy	3086.08530040	Eh
Potential Energy	-5268.02092740	Eh
Kinetic Energy	2631.02571474	Eh
Virial Ratio	2.00226889
Dispersion correction	-0.017347087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.24410	-38.08618	1.15793
y	-17.69866	17.36360	-0.33507
z	11.62118	-11.27873	0.34245
μ [Debye]			3.18520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99521266	Eh
Final Single Point Energy	-2637.01255975
CPCM Dielectric	-0.01577114	Eh
Nuclear Repulsion	2110.6691889	Eh
Dispersion correction	-0.017347087	Eh

Report data

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