Prothiofos_CONF498_octanol

Title:	Prothiofos_CONF498_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394090
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_CONF498_octanol
Cl	-0.958284	1.645619	-2.216795
Cl	-5.065779	-1.232388	-0.296535
S	1.463688	-0.705368	-0.824850
S	1.873685	0.156524	2.459113
P	1.461304	0.731562	0.671138
O	0.035018	1.522228	0.523819
O	2.350913	1.890753	0.040035
C	0.929213	-2.241134	0.024472
C	1.874909	-3.389412	-0.287106
C	3.265559	-3.222834	0.299959
C	-1.136588	0.844746	0.348372
C	3.730064	2.097534	0.416231
C	-1.727788	0.834507	-0.911124
C	-1.764097	0.204818	1.404886
C	4.654789	1.033500	-0.120111
C	-2.938937	0.195627	-1.117347
C	-2.974893	-0.440393	1.212520
C	-3.549524	-0.439608	-0.047849
H	-0.081846	-2.457084	-0.318478
H	0.890759	-2.049869	1.097511
H	1.409723	-4.292067	0.118988
H	1.933656	-3.543242	-1.367674
H	3.885526	-4.091685	0.076276
H	3.773931	-2.345753	-0.103661
H	3.228245	-3.114543	1.385116
H	3.979316	3.073025	0.002351
H	3.798855	2.166260	1.503501
H	-1.313795	0.223946	2.388586
H	4.466493	0.057350	0.328066
H	4.581762	0.940696	-1.203692
H	5.681306	1.311835	0.122361
H	-3.393530	0.197126	-2.098585
H	-3.460669	-0.932189	2.043694

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	1.718958
Cl2	C18	1.728981
S3	P5	2.074308
S3	C8	1.834554
S4	P5	1.922910
P5	O7	1.591672
P5	O6	1.637421
O6	C11	1.364707
O7	C12	1.444417
C8	H19	1.089261
C8	H20	1.090630
C8	C9	1.519857
C9	H22	1.093043
C9	C10	1.518651
C9	H21	1.093662
C10	H23	1.090548
C10	H25	1.091185
C10	H24	1.091156
C11	C14	1.385459
C11	C13	1.391385
C12	H27	1.091610
C12	H26	1.088580
C12	C15	1.508293
C13	C16	1.384766
C14	H28	1.082037
C14	C17	1.385398
C15	H30	1.089997
C15	H31	1.090871
C15	H29	1.090498
C16	H32	1.081427
C16	C18	1.385701
C17	H33	1.081061
C17	C18	1.385183

Solvation input


CPCM Dielectric	-0.01462942Eh
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	-2637.00824503	Eh
Nuclear Repulsion	2156.53436932	Eh
Electronic Energy	-4793.54261435	Eh
One Electron Energy	-7925.10669658	Eh
Two Electron Energy	3131.56408224	Eh
Potential Energy	-5268.02570625	Eh
Kinetic Energy	2631.01746123	Eh
Virial Ratio	2.00227698
Dispersion correction	-0.018849323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.95356	-33.38214	0.57142
y	-15.23188	14.28556	-0.94632
z	6.10592	-6.29239	-0.18647
μ [Debye]			2.84955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00824503	Eh
Final Single Point Energy	-2637.02709435
CPCM Dielectric	-0.01462942	Eh
Nuclear Repulsion	2156.53436932	Eh
Dispersion correction	-0.018849323	Eh

Report data

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