Prothiofos_CONF421_octanol

Title:	Prothiofos_CONF421_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394128
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_CONF421_octanol
Cl	-1.457191	2.917243	0.340439
Cl	-5.417478	-0.705451	0.216686
S	1.874135	-1.473847	-0.963467
S	1.079298	0.438257	1.753215
P	1.352227	0.371002	-0.143625
O	0.080954	0.860167	-1.057006
O	2.376972	1.390786	-0.807594
C	1.605690	-2.641347	0.423906
C	2.821912	-2.815433	1.313673
C	4.021139	-3.420529	0.604762
C	-1.190237	0.467736	-0.750399
C	3.608565	1.786424	-0.171595
C	-2.032898	1.354567	-0.087741
C	-1.668031	-0.777765	-1.125420
C	4.683961	0.730739	-0.253375
C	-3.339641	1.001122	0.205420
C	-2.970339	-1.147429	-0.832484
C	-3.791861	-0.255429	-0.162726
H	1.339455	-3.579504	-0.066824
H	0.733746	-2.312888	0.987732
H	3.084591	-1.855275	1.762144
H	2.518389	-3.465209	2.139918
H	3.788560	-4.408922	0.203096
H	4.361206	-2.797814	-0.224786
H	4.860829	-3.533048	1.291310
H	3.910865	2.687138	-0.702941
H	3.405973	2.061891	0.865460
H	-1.022528	-1.460858	-1.661713
H	4.865215	0.416750	-1.281479
H	5.611121	1.153784	0.135526
H	4.449449	-0.150953	0.343690
H	-3.989295	1.697455	0.717701
H	-3.333392	-2.121694	-1.128825

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	1.719515
Cl2	C18	1.728903
S3	C8	1.833009
S3	P5	2.085185
S4	P5	1.917555
P5	O6	1.640025
P5	O7	1.590885
O6	C11	1.365261
O7	C12	1.441473
C8	C9	1.516966
C8	H20	1.089069
C8	H19	1.091712
C9	H21	1.091801
C9	H22	1.094082
C9	C10	1.518829
C10	H25	1.090453
C10	H24	1.091590
C10	H23	1.091947
C11	C13	1.391281
C11	C14	1.385713
C12	C15	1.509184
C12	H27	1.091975
C12	H26	1.088577
C13	C16	1.385079
C14	H28	1.082081
C14	C17	1.385088
C15	H31	1.090350
C15	H30	1.090796
C15	H29	1.090156
C16	H32	1.081370
C16	C18	1.385263
C17	C18	1.385330
C17	H33	1.081119

Solvation input


CPCM Dielectric	-0.01535212Eh
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	-2637.00786703	Eh
Nuclear Repulsion	2132.92047075	Eh
Electronic Energy	-4769.92833779	Eh
One Electron Energy	-7878.09880968	Eh
Two Electron Energy	3108.17047189	Eh
Potential Energy	-5268.02646413	Eh
Kinetic Energy	2631.01859710	Eh
Virial Ratio	2.00227641
Dispersion correction	-0.018344228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.77893	-39.50605	1.27287
y	-20.00275	18.64516	-1.35759
z	2.37514	-2.64354	-0.26840
μ [Debye]			4.77919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00786703	Eh
Final Single Point Energy	-2637.02621126
CPCM Dielectric	-0.01535212	Eh
Nuclear Repulsion	2132.92047075	Eh
Dispersion correction	-0.018344228	Eh

Report data

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