Prothiofos_CONF425_octanol

Title:	Prothiofos_CONF425_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394126
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_CONF425_octanol
Cl	-0.800811	1.364799	-2.478147
Cl	-5.148073	-0.589425	0.003132
S	2.109101	-1.723279	1.001370
S	1.461814	1.062392	2.698062
P	1.783410	0.308302	0.962405
O	0.596167	0.537695	-0.141298
O	3.006564	0.875801	0.120111
C	2.472913	-2.127968	-0.763017
C	1.615259	-3.277521	-1.261010
C	0.137185	-2.947797	-1.369773
C	-0.723472	0.246676	-0.027643
C	3.421957	2.261229	0.164505
C	-1.524065	0.606355	-1.110230
C	-1.308417	-0.387899	1.059233
C	2.488438	3.179731	-0.583181
C	-2.884265	0.353444	-1.109824
C	-2.669478	-0.648484	1.069504
C	-3.447983	-0.273004	-0.010510
H	3.532007	-2.378214	-0.802110
H	2.321703	-1.243231	-1.380257
H	2.005965	-3.543570	-2.247410
H	1.764509	-4.158118	-0.631201
H	-0.305850	-2.739266	-0.395417
H	-0.029223	-2.077139	-2.007263
H	-0.413131	-3.783318	-1.803981
H	3.530749	2.568462	1.206398
H	4.411559	2.258334	-0.288737
H	-0.721536	-0.691247	1.914482
H	2.932940	4.175666	-0.609013
H	2.340235	2.855228	-1.613008
H	1.516010	3.270109	-0.098923
H	-3.489624	0.642400	-1.958180
H	-3.108008	-1.143980	1.924677

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	1.723233
Cl2	C18	1.729339
S3	C8	1.846400
S3	P5	2.057891
S4	P5	1.919526
P5	O7	1.589849
P5	O6	1.637171
O6	C11	1.356118
O7	C12	1.447043
C8	H20	1.089316
C8	H19	1.088959
C8	C9	1.518236
C9	H21	1.093809
C9	H22	1.092880
C9	C10	1.518305
C10	H24	1.091847
C10	H23	1.090475
C10	H25	1.090633
C11	C14	1.387856
C11	C13	1.393669
C12	H27	1.088462
C12	H26	1.091682
C12	C15	1.508025
C13	C16	1.383513
C14	C17	1.385820
C14	H28	1.080694
C15	H29	1.090933
C15	H30	1.089867
C15	H31	1.090087
C16	C18	1.385174
C16	H32	1.081510
C17	H33	1.081270
C17	C18	1.383288

Solvation input


CPCM Dielectric	-0.01486378Eh
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	-2637.01031551	Eh
Nuclear Repulsion	2156.24226729	Eh
Electronic Energy	-4793.25258280	Eh
One Electron Energy	-7924.11773920	Eh
Two Electron Energy	3130.86515641	Eh
Potential Energy	-5268.00361944	Eh
Kinetic Energy	2630.99330394	Eh
Virial Ratio	2.00228697
Dispersion correction	-0.019848270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.50760	-20.54354	0.96406
y	-6.77903	6.29357	-0.48547
z	-6.01677	4.56485	-1.45192
μ [Debye]			4.59858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01031551	Eh
Final Single Point Energy	-2637.03016378
CPCM Dielectric	-0.01486378	Eh
Nuclear Repulsion	2156.24226729	Eh
Dispersion correction	-0.019848270	Eh

Report data

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