Prothiofos_CONF121_octanol

Title:	Prothiofos_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394270
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_CONF121_octanol
Cl	-0.548799	1.589155	-2.131325
Cl	-5.380560	-0.061692	-0.460325
S	1.211442	-1.196000	-0.823202
S	1.333045	-0.933682	2.588668
P	1.413531	-0.034768	0.895503
O	0.253968	1.093539	0.622924
O	2.699359	0.888212	0.769305
C	1.654416	-2.885109	-0.273341
C	3.096217	-3.275709	-0.540860
C	4.125238	-2.500375	0.261923
C	-1.053710	0.785277	0.390014
C	3.046236	1.641882	-0.416447
C	-1.574705	0.995723	-0.882452
C	-1.879772	0.318283	1.399043
C	2.712451	3.103950	-0.256218
C	-2.908602	0.742286	-1.152356
C	-3.214698	0.053862	1.142155
C	-3.715525	0.264906	-0.132028
H	0.972120	-3.524869	-0.834853
H	1.391442	-2.978653	0.781858
H	3.171815	-4.340181	-0.299652
H	3.309257	-3.191068	-1.608960
H	3.931422	-2.566096	1.333301
H	5.125853	-2.894471	0.081530
H	4.143440	-1.444476	-0.011236
H	4.118708	1.500292	-0.544332
H	2.559081	1.221245	-1.298687
H	-1.483392	0.171534	2.394725
H	3.085513	3.643344	-1.127866
H	1.639627	3.279838	-0.192844
H	3.190622	3.529827	0.626002
H	-3.305140	0.911962	-2.144034
H	-3.853351	-0.309719	1.935239

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	1.721723
Cl2	C18	1.728232
S3	P5	2.084046
S3	C8	1.830755
S4	P5	1.918680
P5	O7	1.587820
P5	O6	1.640720
O6	C11	1.363559
O7	C12	1.447187
C8	C9	1.517539
C8	H20	1.091490
C8	H19	1.090925
C9	H21	1.094074
C9	H22	1.092423
C9	C10	1.518054
C10	H25	1.090812
C10	H24	1.090451
C10	H23	1.090750
C11	C13	1.391004
C11	C14	1.385136
C12	C15	1.508220
C12	H27	1.092064
C12	H26	1.089311
C13	C16	1.384326
C14	C17	1.384896
C14	H28	1.081682
C15	H31	1.090106
C15	H30	1.088992
C15	H29	1.090821
C16	C18	1.385672
C16	H32	1.081415
C17	C18	1.385247
C17	H33	1.081227

Solvation input


CPCM Dielectric	-0.01460323Eh
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	-2637.00929225	Eh
Nuclear Repulsion	2157.33835815	Eh
Electronic Energy	-4794.34765040	Eh
One Electron Energy	-7926.63628229	Eh
Two Electron Energy	3132.28863189	Eh
Potential Energy	-5268.01763882	Eh
Kinetic Energy	2631.00834657	Eh
Virial Ratio	2.00228085
Dispersion correction	-0.018902768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.11137	-32.57727	0.53410
y	-8.49918	8.22647	-0.27271
z	1.54325	-2.81193	-1.26867
μ [Debye]			3.56683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00929225	Eh
Final Single Point Energy	-2637.02819502
CPCM Dielectric	-0.01460323	Eh
Nuclear Repulsion	2157.33835815	Eh
Dispersion correction	-0.018902768	Eh

Report data

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