Prothiofos_CONF474_octanol

Title:	Prothiofos_CONF474_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394103
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_CONF474_octanol
Cl	-1.197419	2.987155	-0.806598
Cl	-5.359623	-0.168782	0.464152
S	2.120989	-1.643024	-1.059661
S	1.231598	-0.025214	1.842250
P	1.562368	0.068188	-0.047605
O	0.276288	0.505184	-0.961596
O	2.637554	1.132667	-0.544006
C	3.271460	-2.422595	0.142779
C	2.597604	-3.443384	1.039514
C	2.022757	-4.633975	0.291603
C	-1.020580	0.310077	-0.592968
C	2.769992	2.425020	0.098784
C	-1.849789	1.422219	-0.504908
C	-1.537894	-0.950069	-0.339083
C	3.995205	2.447002	0.975377
C	-3.191147	1.282772	-0.188451
C	-2.873827	-1.104193	-0.010250
C	-3.688336	0.014286	0.060866
H	3.758856	-1.636011	0.718296
H	4.041139	-2.886102	-0.476233
H	3.355883	-3.788015	1.748687
H	1.822336	-2.953858	1.631758
H	1.223527	-4.338347	-0.390434
H	2.788571	-5.145139	-0.295184
H	1.600599	-5.360407	0.986924
H	2.845969	3.148407	-0.712263
H	1.873454	2.664122	0.673714
H	-0.902989	-1.824016	-0.410163
H	4.106737	3.439996	1.412937
H	3.914870	1.728729	1.791451
H	4.899078	2.229340	0.405562
H	-3.830398	2.153053	-0.130747
H	-3.267708	-2.091569	0.186704

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	1.722100
Cl2	C18	1.728975
S3	C8	1.837710
S3	P5	2.065081
S4	P5	1.920855
P5	O6	1.637176
P5	O7	1.592342
O6	C11	1.362285
O7	C12	1.449446
C8	H20	1.091064
C8	C9	1.516650
C8	H19	1.089720
C9	H22	1.091526
C9	C10	1.518989
C9	H21	1.093930
C10	H24	1.091824
C10	H25	1.090593
C10	H23	1.091485
C11	C13	1.390037
C11	C14	1.385655
C12	H27	1.091556
C12	H26	1.089430
C12	C15	1.506667
C13	C16	1.385219
C14	H28	1.082562
C14	C17	1.384414
C15	H29	1.090842
C15	H30	1.090113
C15	H31	1.090437
C16	C18	1.385068
C16	H32	1.081370
C17	C18	1.385452
C17	H33	1.081131

Solvation input


CPCM Dielectric	-0.01464074Eh
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	-2637.00993457	Eh
Nuclear Repulsion	2114.19846997	Eh
Electronic Energy	-4751.20840454	Eh
One Electron Energy	-7840.52628804	Eh
Two Electron Energy	3089.31788351	Eh
Potential Energy	-5268.02653651	Eh
Kinetic Energy	2631.01660194	Eh
Virial Ratio	2.00227795
Dispersion correction	-0.017646463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.70118	-32.45941	1.24176
y	-17.64873	17.09363	-0.55510
z	6.96655	-7.00492	-0.03837
μ [Debye]			3.45870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00993457	Eh
Final Single Point Energy	-2637.02758103
CPCM Dielectric	-0.01464074	Eh
Nuclear Repulsion	2114.19846997	Eh
Dispersion correction	-0.017646463	Eh

Report data

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