Prothiofos_CONF572_water

Title:	Prothiofos_CONF572_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393805
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_CONF572_water
Cl	-1.526450	-1.824286	-1.569102
Cl	-5.268798	1.292996	0.696294
S	2.867688	-0.842419	-0.985827
S	1.024388	-0.157047	1.829917
P	1.517426	0.334207	0.039295
O	0.262769	0.397491	-1.009385
O	2.113263	1.795109	-0.196389
C	2.287748	-2.525772	-0.538447
C	3.010620	-3.105435	0.661283
C	2.468455	-4.486326	0.997896
C	-1.017471	0.631323	-0.586578
C	3.116388	2.385176	0.660558
C	-1.976832	-0.350434	-0.801668
C	-1.380229	1.819793	0.026325
C	2.805634	3.850505	0.812618
C	-3.293422	-0.151818	-0.418220
C	-2.689703	2.030496	0.422231
C	-3.632730	1.039985	0.199715
H	2.463283	-3.123877	-1.433450
H	1.208750	-2.497378	-0.383558
H	4.080358	-3.163073	0.449727
H	2.889093	-2.439047	1.516716
H	1.405800	-4.444508	1.242345
H	2.589782	-5.179582	0.164164
H	2.988412	-4.909310	1.857542
H	3.119938	1.884550	1.630966
H	4.089087	2.229285	0.193038
H	-0.642455	2.594523	0.188025
H	1.845114	4.003392	1.304765
H	3.576534	4.317465	1.425257
H	2.790988	4.359545	-0.151056
H	-4.033638	-0.920502	-0.591268
H	-2.964009	2.959949	0.900620

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	1.721638
Cl2	C18	1.728388
S3	C8	1.835799
S3	P5	2.063621
S4	P5	1.921131
P5	O6	1.636429
P5	O7	1.595244
O6	C11	1.368378
O7	C12	1.445267
C8	C9	1.515884
C8	H19	1.090675
C8	H20	1.090428
C9	H22	1.091150
C9	C10	1.521220
C9	H21	1.091979
C10	H25	1.090074
C10	H24	1.091070
C10	H23	1.091210
C11	C14	1.385534
C11	C13	1.389419
C12	H26	1.091939
C12	C15	1.505616
C12	H27	1.090422
C13	C16	1.385601
C14	H28	1.081972
C14	C17	1.384146
C15	H29	1.090038
C15	H30	1.089800
C15	H31	1.089956
C16	H32	1.081083
C16	C18	1.384691
C17	C18	1.385614
C17	H33	1.080732

Solvation input


CPCM Dielectric	-0.01742818Eh
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	-2636.99746357	Eh
Nuclear Repulsion	2112.96269160	Eh
Electronic Energy	-4749.96015516	Eh
One Electron Energy	-7838.20005697	Eh
Two Electron Energy	3088.23990181	Eh
Potential Energy	-5268.01274101	Eh
Kinetic Energy	2631.01527745	Eh
Virial Ratio	2.00227372
Dispersion correction	-0.017476435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.80032	-30.64445	1.15586
y	-3.70188	4.17190	0.47002
z	8.78274	-8.81334	-0.03060
μ [Debye]			3.17254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99746357	Eh
Final Single Point Energy	-2637.01494
CPCM Dielectric	-0.01742818	Eh
Nuclear Repulsion	2112.9626916	Eh
Dispersion correction	-0.017476435	Eh

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