Prothiofos_CONF579_octanol

Title:	Prothiofos_CONF579_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394048
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_CONF579_octanol
Cl	-0.652404	1.685811	-2.302349
Cl	-5.110234	1.916529	0.676501
S	2.698370	-1.429870	-1.004841
S	1.165720	-0.995508	2.036639
P	1.316378	-0.469008	0.191970
O	-0.048182	-0.696756	-0.693573
O	1.689301	1.049247	-0.104494
C	2.485098	-3.175205	-0.466645
C	3.466894	-3.584807	0.613828
C	4.917298	-3.548724	0.166412
C	-1.223593	-0.087886	-0.349456
C	1.865693	2.061655	0.909949
C	-1.629014	1.052806	-1.034752
C	-2.037008	-0.616448	0.640389
C	0.563819	2.733269	1.262774
C	-2.827745	1.673964	-0.723744
C	-3.238603	-0.006830	0.961068
C	-3.616966	1.139329	0.280872
H	2.631158	-3.760087	-1.376437
H	1.451050	-3.326719	-0.157186
H	3.322378	-2.956026	1.494460
H	3.201116	-4.602562	0.915546
H	5.088885	-4.209816	-0.685159
H	5.227837	-2.543560	-0.125096
H	5.578970	-3.869575	0.971754
H	2.334435	1.621979	1.791957
H	2.568294	2.772080	0.475981
H	-1.734756	-1.517375	1.156051
H	0.101832	3.199839	0.393073
H	-0.146856	2.036025	1.708200
H	0.760361	3.517868	1.995204
H	-3.135753	2.560868	-1.259984
H	-3.866104	-0.426488	1.735070

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	1.720833
Cl2	C18	1.729281
S3	P5	2.065312
S3	C8	1.838840
S4	P5	1.924241
P5	O7	1.591245
P5	O6	1.642583
O6	C11	1.367746
O7	C12	1.444015
C8	H19	1.091395
C8	H20	1.089943
C8	C9	1.516285
C9	H21	1.091679
C9	C10	1.518274
C9	H22	1.094302
C10	H25	1.090565
C10	H23	1.091631
C10	H24	1.091680
C11	C14	1.385935
C11	C13	1.391106
C12	H26	1.091317
C12	H27	1.089348
C12	C15	1.506794
C13	C16	1.385467
C14	C17	1.385027
C14	H28	1.081172
C15	H31	1.091182
C15	H30	1.090694
C15	H29	1.089724
C16	H32	1.081213
C16	C18	1.384903
C17	H33	1.081180
C17	C18	1.385462

Solvation input


CPCM Dielectric	-0.01414808Eh
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	-2637.00845783	Eh
Nuclear Repulsion	2138.00944250	Eh
Electronic Energy	-4775.01790033	Eh
One Electron Energy	-7888.13291226	Eh
Two Electron Energy	3113.11501193	Eh
Potential Energy	-5268.01752836	Eh
Kinetic Energy	2631.00907053	Eh
Virial Ratio	2.00228026
Dispersion correction	-0.018798673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.56347	-28.26843	0.29503
y	-15.16754	14.87339	-0.29415
z	10.29619	-10.04208	0.25411
μ [Debye]			1.24040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00845783	Eh
Final Single Point Energy	-2637.02725651
CPCM Dielectric	-0.01414808	Eh
Nuclear Repulsion	2138.0094425	Eh
Dispersion correction	-0.018798673	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License