Temephos_CONF815_octanol

Title:	Temephos_CONF815_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392282
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF815_octanol
S	-0.032545	-2.628064	-0.522796
S	-7.010558	-1.059968	0.565073
S	6.788627	-0.942897	-0.358751
P	-6.083547	0.596221	0.326399
P	6.001925	0.737580	0.119875
O	-4.633806	0.748246	1.032436
O	4.569430	1.087016	-0.546177
O	-6.849358	1.830050	0.968376
O	-5.697968	0.992568	-1.170140
O	5.678662	0.979458	1.658240
O	6.811490	2.053596	-0.261898
C	-1.384930	-1.584606	-0.055134
C	1.326892	-1.493322	-0.511982
C	-3.571160	-0.043609	0.650745
C	3.515276	0.198934	-0.515194
C	-1.598227	-0.352006	-0.667329
C	1.532148	-0.614488	0.548250
C	-2.278257	-2.039450	0.907004
C	2.232942	-1.525068	-1.565808
C	-2.684643	0.425744	-0.308040
C	2.619373	0.241588	0.543296
C	-3.383721	-1.274827	1.253416
C	3.338520	-0.686551	-1.563741
C	-6.338675	3.170877	0.916988
C	-6.474088	0.587061	-2.301089
C	6.512204	0.452479	2.695991
C	7.457728	2.182364	-1.532873
H	-0.915997	0.009595	-1.425867
H	0.840955	-0.587220	1.380766
H	-2.115407	-2.989667	1.399227
H	2.078706	-2.197543	-2.399934
H	-2.839973	1.390259	-0.773641
H	2.764598	0.938736	1.358140
H	-4.075487	-1.627161	2.006933
H	4.039050	-0.706566	-2.388136
H	-7.164727	3.826048	1.181843
H	-5.987116	3.435108	-0.080361
H	-5.531722	3.305406	1.636322
H	-5.933909	0.925311	-3.182028
H	-6.577560	-0.496963	-2.337373
H	-7.462349	1.046707	-2.288822
H	7.503540	0.905163	2.674024
H	6.026815	0.700957	3.636346
H	6.604382	-0.630276	2.614433
H	6.731331	2.192504	-2.346140
H	7.987766	3.131143	-1.516723
H	8.172066	1.374807	-1.694425

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.770826
S1	C12	1.771005
S2	P4	1.912924
S3	P5	1.916243
P4	O6	1.619676
P4	O8	1.587745
P4	O9	1.595428
P5	O11	1.591554
P5	O10	1.590462
P5	O7	1.617953
O6	C14	1.379108
O7	C15	1.378728
O8	C24	1.435707
O9	C25	1.430330
O10	C26	1.431582
O11	C27	1.431636
C12	C16	1.392688
C12	C18	1.389470
C13	C17	1.392326
C13	C19	1.390138
C14	C22	1.383562
C14	C20	1.387614
C15	C23	1.383755
C15	C21	1.387394
C16	H28	1.082392
C16	C20	1.383576
C17	C21	1.383817
C17	H29	1.082393
C18	C22	1.388056
C18	H30	1.082458
C19	C23	1.387594
C19	H31	1.082487
C20	H32	1.082220
C21	H33	1.082163
C22	H34	1.081881
C23	H35	1.082021
C24	H38	1.089363
C24	H36	1.087087
C24	H37	1.090008
C25	H39	1.087318
C25	H41	1.089993
C25	H40	1.089555
C26	H42	1.090024
C26	H43	1.087019
C26	H44	1.089728
C27	H46	1.086914
C27	H47	1.090195
C27	H45	1.090486

Solvation input


CPCM Dielectric	-0.03167499Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73575763	Eh
Nuclear Repulsion	3250.33241603	Eh
Electronic Energy	-6201.06817366	Eh
One Electron Energy	-10531.98881202	Eh
Two Electron Energy	4330.92063836	Eh
Potential Energy	-5893.30160252	Eh
Kinetic Energy	2942.56584489	Eh
Virial Ratio	2.00277646
Dispersion correction	-0.023366546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.91580	-3.06742	0.84838
y	12.07955	-9.28012	2.79943
z	-3.11385	2.38869	-0.72516
μ [Debye]			7.66023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73575763	Eh
Final Single Point Energy	-2950.75912418
CPCM Dielectric	-0.03167499	Eh
Nuclear Repulsion	3250.33241603	Eh
Dispersion correction	-0.023366546	Eh

Report data

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