Prothiofos_CONF175_octanol

Title:	Prothiofos_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394237
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_CONF175_octanol
Cl	-1.233642	3.087922	-0.949891
Cl	-5.346623	-0.116406	0.335408
S	1.908930	-1.610002	-1.299193
S	1.477193	-0.337368	1.868695
P	1.643880	-0.005692	-0.015575
O	0.354552	0.699077	-0.733979
O	2.780139	1.011867	-0.469387
C	2.920820	-2.748302	-0.275028
C	2.078706	-3.775356	0.457910
C	2.951108	-4.721641	1.269548
C	-0.952799	0.453653	-0.446677
C	3.292809	2.050833	0.395220
C	-1.833095	1.528844	-0.531378
C	-1.446063	-0.799257	-0.113233
C	2.333825	3.203265	0.553866
C	-3.187255	1.360274	-0.296875
C	-2.797338	-0.978805	0.132327
C	-3.657228	0.101765	0.038975
H	3.536861	-2.163262	0.408849
H	3.598235	-3.226480	-0.984386
H	1.373923	-3.263336	1.115555
H	1.486289	-4.341812	-0.264282
H	3.528496	-4.184113	2.023763
H	2.341813	-5.462415	1.788430
H	3.655820	-5.262051	0.634930
H	3.552957	1.617316	1.362770
H	4.214814	2.372232	-0.086421
H	-0.788833	-1.656400	-0.058407
H	2.823549	3.985979	1.134866
H	2.052316	3.628194	-0.409095
H	1.429175	2.915752	1.089769
H	-3.859135	2.204223	-0.371635
H	-3.166121	-1.961738	0.390293

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	1.721982
Cl2	C18	1.729025
S3	P5	2.071651
S3	C8	1.835364
S4	P5	1.920486
P5	O7	1.591369
P5	O6	1.635595
O6	C11	1.360861
O7	C12	1.445623
C8	H19	1.090626
C8	C9	1.516969
C8	H20	1.091208
C9	C10	1.521610
C9	H21	1.091504
C9	H22	1.092425
C10	H25	1.091514
C10	H23	1.091400
C10	H24	1.090516
C11	C13	1.392168
C11	C14	1.387183
C12	H26	1.091681
C12	C15	1.507620
C12	H27	1.088746
C13	C16	1.384614
C14	H28	1.081504
C14	C17	1.385093
C15	H29	1.090886
C15	H30	1.089544
C15	H31	1.090068
C16	C18	1.384744
C16	H32	1.081324
C17	C18	1.384109
C17	H33	1.081066

Solvation input


CPCM Dielectric	-0.01430761Eh
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	-2637.00963560	Eh
Nuclear Repulsion	2108.81257635	Eh
Electronic Energy	-4745.82221195	Eh
One Electron Energy	-7829.64437227	Eh
Two Electron Energy	3083.82216032	Eh
Potential Energy	-5268.01727275	Eh
Kinetic Energy	2631.00763715	Eh
Virial Ratio	2.00228125
Dispersion correction	-0.017664386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.53545	-30.27683	1.25861
y	-17.88330	17.18642	-0.69687
z	8.13498	-8.16890	-0.03392
μ [Debye]			3.65779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0096356	Eh
Final Single Point Energy	-2637.02729998
CPCM Dielectric	-0.01430761	Eh
Nuclear Repulsion	2108.81257635	Eh
Dispersion correction	-0.017664386	Eh

Report data

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