Prothiofos_CONF716_octanol

Title:	Prothiofos_CONF716_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394003
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_CONF716_octanol
Cl	-1.222631	-1.774802	-1.558888
Cl	-5.432389	1.116356	0.077827
S	1.550385	-1.848170	0.845623
S	1.037273	1.038665	2.340029
P	1.427975	0.197928	0.660466
O	0.362255	0.506867	-0.556158
O	2.769071	0.604418	-0.091022
C	2.113976	-2.444246	-0.802747
C	3.485764	-3.093592	-0.736541
C	4.627234	-2.154907	-0.388882
C	-0.982337	0.639511	-0.369223
C	3.352392	1.923814	-0.010835
C	-1.847207	-0.360423	-0.802058
C	-1.510294	1.795554	0.187607
C	2.652483	2.924377	-0.896215
C	-3.219617	-0.218667	-0.669380
C	-2.878345	1.950593	0.328690
C	-3.721621	0.936196	-0.094412
H	2.090584	-1.624370	-1.518888
H	1.366004	-3.169904	-1.117004
H	3.459003	-3.929350	-0.032931
H	3.662702	-3.535755	-1.721599
H	4.502706	-1.716607	0.601846
H	5.575735	-2.692624	-0.390358
H	4.709948	-1.340565	-1.110047
H	3.357053	2.252464	1.030440
H	4.385380	1.781380	-0.323181
H	-0.847226	2.589940	0.500889
H	1.643298	3.148963	-0.551024
H	3.218033	3.856796	-0.880555
H	2.602350	2.582116	-1.929877
H	-3.881389	-1.002149	-1.012237
H	-3.275983	2.857634	0.762332

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	1.721440
Cl2	C18	1.728829
S3	P5	2.058102
S3	C8	1.841213
S4	P5	1.918442
P5	O6	1.646626
P5	O7	1.590128
O6	C11	1.363989
O7	C12	1.444818
C8	C9	1.519156
C8	H19	1.088853
C8	H20	1.088485
C9	H22	1.094146
C9	H21	1.092829
C9	C10	1.518206
C10	H25	1.090905
C10	H24	1.090319
C10	H23	1.090484
C11	C14	1.387528
C11	C13	1.391120
C12	H27	1.088536
C12	H26	1.091919
C12	C15	1.508276
C13	C16	1.386076
C14	C17	1.384018
C14	H28	1.081135
C15	H29	1.089977
C15	H30	1.090641
C15	H31	1.090006
C16	H32	1.081359
C16	C18	1.384307
C17	H33	1.081150
C17	C18	1.385327

Solvation input


CPCM Dielectric	-0.01594065Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.00956629	Eh
Nuclear Repulsion	2139.67735516	Eh
Electronic Energy	-4776.68692145	Eh
One Electron Energy	-7891.41136462	Eh
Two Electron Energy	3114.72444317	Eh
Potential Energy	-5268.01084440	Eh
Kinetic Energy	2631.00127811	Eh
Virial Ratio	2.00228365
Dispersion correction	-0.018745897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.21088	-36.97935	1.23153
y	0.87784	-0.56176	0.31608
z	-5.94729	4.35879	-1.58850
μ [Debye]			5.17174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00956629	Eh
Final Single Point Energy	-2637.02831219
CPCM Dielectric	-0.01594065	Eh
Nuclear Repulsion	2139.67735516	Eh
Dispersion correction	-0.018745897	Eh

Report data

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