Prothiofos_CONF687_octanol

Title:	Prothiofos_CONF687_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394012
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_CONF687_octanol
Cl	-0.821683	2.664422	-0.815702
Cl	-5.211859	-0.349634	-0.122669
S	2.205945	-1.779470	1.195532
S	0.835232	0.952457	2.401767
P	1.603596	0.156950	0.835583
O	0.609850	0.136583	-0.472544
O	2.888087	0.817061	0.174891
C	2.976495	-2.326823	-0.382282
C	2.012577	-2.963583	-1.365755
C	1.337403	-4.218124	-0.839564
C	-0.741739	0.009731	-0.350346
C	2.958976	2.222271	-0.166292
C	-1.545789	1.132849	-0.508806
C	-1.327633	-1.222579	-0.112619
C	2.941650	2.405780	-1.661911
C	-2.925342	1.029095	-0.444667
C	-2.704965	-1.341571	-0.039548
C	-3.490629	-0.212670	-0.205293
H	3.732815	-3.046015	-0.061356
H	3.510165	-1.485248	-0.820969
H	1.267655	-2.234430	-1.688279
H	2.597508	-3.212162	-2.256186
H	0.722288	-4.014620	0.038669
H	0.687727	-4.656946	-1.597327
H	2.073121	-4.974048	-0.557851
H	2.147453	2.771533	0.315749
H	3.895024	2.579498	0.261766
H	-0.706672	-2.101470	0.004423
H	3.077084	3.464116	-1.888508
H	3.754372	1.857722	-2.139862
H	1.998390	2.087242	-2.104105
H	-3.543804	1.906522	-0.574460
H	-3.152601	-2.308305	0.144705

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	1.721694
Cl2	C18	1.728646
S3	C8	1.839250
S3	P5	2.059638
S4	P5	1.917328
P5	O7	1.588137
P5	O6	1.642907
O6	C11	1.363017
O7	C12	1.447773
C8	H19	1.091902
C8	H20	1.088806
C8	C9	1.517175
C9	C10	1.518753
C9	H22	1.093985
C9	H21	1.091144
C10	H25	1.091817
C10	H24	1.090343
C10	H23	1.091363
C11	C13	1.390324
C11	C14	1.385054
C12	C15	1.506935
C12	H27	1.089509
C12	H26	1.092072
C13	C16	1.384935
C14	C17	1.384392
C14	H28	1.082470
C15	H29	1.090763
C15	H31	1.089377
C15	H30	1.090560
C16	C18	1.385218
C16	H32	1.081305
C17	C18	1.385336
C17	H33	1.081158

Solvation input


CPCM Dielectric	-0.01721492Eh
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	-2637.01184757	Eh
Nuclear Repulsion	2153.60984317	Eh
Electronic Energy	-4790.62169074	Eh
One Electron Energy	-7919.04072378	Eh
Two Electron Energy	3128.41903305	Eh
Potential Energy	-5268.02319236	Eh
Kinetic Energy	2631.01134480	Eh
Virial Ratio	2.00228068
Dispersion correction	-0.019569587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.16364	-26.00703	1.15660
y	-15.63747	14.75102	-0.88645
z	-12.24053	10.24343	-1.99710
μ [Debye]			6.28393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01184757	Eh
Final Single Point Energy	-2637.03141715
CPCM Dielectric	-0.01721492	Eh
Nuclear Repulsion	2153.60984317	Eh
Dispersion correction	-0.019569587	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License