Prothiofos_CONF589_octanol

Title:	Prothiofos_CONF589_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394046
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_CONF589_octanol
Cl	-1.418586	-2.280193	0.093599
Cl	-5.606063	1.073711	0.107852
S	1.928860	-1.142263	1.082573
S	0.843914	1.945976	1.364961
P	1.283743	0.561674	0.112236
O	0.079377	0.070377	-0.885532
O	2.323308	0.895003	-1.050744
C	2.194736	-2.347658	-0.278929
C	3.606840	-2.366399	-0.832807
C	4.663352	-2.762984	0.183256
C	-1.238368	0.315248	-0.629712
C	3.396917	1.842148	-0.874062
C	-2.063284	-0.706189	-0.172616
C	-1.777438	1.570350	-0.866150
C	4.463736	1.378512	0.087856
C	-3.412165	-0.480129	0.051413
C	-3.122292	1.812355	-0.645119
C	-3.926481	0.784400	-0.180214
H	1.458519	-2.165963	-1.060326
H	1.942487	-3.310523	0.169531
H	3.608062	-3.086121	-1.656971
H	3.846908	-1.399111	-1.276423
H	4.711983	-2.062302	1.018502
H	4.463688	-3.754500	0.594907
H	5.652298	-2.791388	-0.275507
H	3.808352	1.972942	-1.873516
H	2.975657	2.798212	-0.556829
H	-1.143329	2.364211	-1.237347
H	5.275480	2.107361	0.077315
H	4.098130	1.311969	1.112653
H	4.880422	0.412669	-0.197566
H	-4.045263	-1.281707	0.406340
H	-3.531482	2.795342	-0.832807

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	1.721626
Cl2	C18	1.728490
S3	P5	2.064251
S3	C8	1.837758
S4	P5	1.918088
P5	O6	1.639333
P5	O7	1.595094
O6	C11	1.364499
O7	C12	1.442545
C8	H20	1.091721
C8	C9	1.516961
C8	H19	1.088857
C9	H21	1.094188
C9	H22	1.090905
C9	C10	1.518513
C10	H25	1.090543
C10	H23	1.091309
C10	H24	1.091983
C11	C13	1.390236
C11	C14	1.386283
C12	H27	1.091859
C12	H26	1.088712
C12	C15	1.509420
C13	C16	1.385919
C14	C17	1.384216
C14	H28	1.081710
C15	H31	1.089929
C15	H29	1.090991
C15	H30	1.090094
C16	H32	1.081348
C16	C18	1.384632
C17	C18	1.385478
C17	H33	1.081169

Solvation input


CPCM Dielectric	-0.01596591Eh
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	-2637.00880678	Eh
Nuclear Repulsion	2135.01381517	Eh
Electronic Energy	-4772.02262195	Eh
One Electron Energy	-7882.13584203	Eh
Two Electron Energy	3110.11322008	Eh
Potential Energy	-5268.01825971	Eh
Kinetic Energy	2631.00945293	Eh
Virial Ratio	2.00228025
Dispersion correction	-0.018928329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.19800	-42.66535	1.53265
y	-4.54829	4.10505	-0.44324
z	-5.78987	4.36383	-1.42604
μ [Debye]			5.43914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00880678	Eh
Final Single Point Energy	-2637.02773511
CPCM Dielectric	-0.01596591	Eh
Nuclear Repulsion	2135.01381517	Eh
Dispersion correction	-0.018928329	Eh

Report data

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