Prothiofos_CONF733_octanol

Title:	Prothiofos_CONF733_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393992
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_CONF733_octanol
Cl	-1.674637	-2.404828	-0.062496
Cl	-4.856509	1.729321	-1.321528
S	2.784720	-1.363343	1.270850
S	2.059150	1.711608	2.048432
P	1.577538	0.258577	0.884515
O	0.080310	-0.374831	1.040086
O	1.545406	0.576549	-0.680934
C	2.058644	-2.773782	0.346910
C	2.024392	-2.652571	-1.164816
C	3.378201	-2.390025	-1.800026
C	-1.043303	0.163960	0.482601
C	2.443629	1.523669	-1.299245
C	-1.975038	-0.708906	-0.070541
C	-1.309089	1.525327	0.480657
C	1.742723	2.834789	-1.545384
C	-3.153959	-0.234681	-0.622158
C	-2.478084	2.013269	-0.077824
C	-3.391868	1.129136	-0.625952
H	1.072331	-2.974363	0.759687
H	2.705228	-3.601098	0.648810
H	1.623194	-3.601196	-1.533273
H	1.305738	-1.890338	-1.467300
H	3.791263	-1.426580	-1.496830
H	4.102034	-3.159681	-1.523179
H	3.301329	-2.385725	-2.887813
H	3.334744	1.661499	-0.683530
H	2.755903	1.061482	-2.234790
H	-0.611273	2.220834	0.928033
H	1.456363	3.320222	-0.612575
H	2.419541	3.506006	-2.076275
H	0.852903	2.703039	-2.161625
H	-3.868923	-0.926258	-1.046684
H	-2.666754	3.077712	-0.073838

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	1.722341
Cl2	C18	1.728936
S3	P5	2.058438
S3	C8	1.835808
S4	P5	1.923006
P5	O7	1.597739
P5	O6	1.633126
O6	C11	1.365134
O7	C12	1.444351
C8	H20	1.092550
C8	C9	1.516964
C8	H19	1.087856
C9	C10	1.518295
C9	H21	1.093897
C9	H22	1.090394
C10	H23	1.091226
C10	H24	1.092222
C10	H25	1.090508
C11	C13	1.391399
C11	C14	1.387071
C12	H26	1.091874
C12	H27	1.089209
C12	C15	1.506947
C13	C16	1.385289
C14	C17	1.384391
C14	H28	1.082045
C15	H30	1.091082
C15	H31	1.090363
C15	H29	1.089853
C16	C18	1.384418
C16	H32	1.081515
C17	C18	1.384607
C17	H33	1.081042

Solvation input


CPCM Dielectric	-0.01522139Eh
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	-2637.00929529	Eh
Nuclear Repulsion	2153.95607630	Eh
Electronic Energy	-4790.96537159	Eh
One Electron Energy	-7919.31338300	Eh
Two Electron Energy	3128.34801141	Eh
Potential Energy	-5267.99885363	Eh
Kinetic Energy	2630.98955834	Eh
Virial Ratio	2.00228801
Dispersion correction	-0.020002056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.48332	-27.17843	0.30489
y	-1.63261	1.08478	-0.54782
z	-13.65282	11.80616	-1.84666
μ [Debye]			4.95697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00929529	Eh
Final Single Point Energy	-2637.02929734
CPCM Dielectric	-0.01522139	Eh
Nuclear Repulsion	2153.9560763	Eh
Dispersion correction	-0.020002056	Eh

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