Temephos_CONF817_octanol

Title:	Temephos_CONF817_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392280
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_CONF817_octanol
S	-0.079848	-3.275809	0.103852
S	-4.371611	1.492442	2.940567
S	4.503483	0.933536	-3.069769
P	-5.363857	1.176882	1.339002
P	5.153850	1.070530	-1.277056
O	-4.499740	0.654628	0.064747
O	4.981191	-0.261873	-0.359021
O	-6.117922	2.402873	0.657522
O	-6.535193	0.123976	1.535029
O	6.705943	1.336926	-1.049285
O	4.472995	2.253533	-0.469222
C	-1.355514	-2.050747	0.117433
C	1.396214	-2.313932	-0.047950
C	-3.474668	-0.256298	0.128964
C	3.779961	-0.928353	-0.270816
C	-1.299499	-0.894707	-0.656731
C	1.659368	-1.237030	0.794989
C	-2.487749	-2.302490	0.884092
C	2.341783	-2.697285	-0.991881
C	-2.346150	0.010375	-0.632811
C	2.842536	-0.530108	0.672130
C	-3.556177	-1.417886	0.880835
C	3.541924	-2.009905	-1.100173
C	-5.453030	3.652152	0.442633
C	-7.371373	-0.332315	0.461443
C	7.704376	0.521413	-1.671291
C	4.897906	2.638636	0.848780
H	-0.437069	-0.683846	-1.275629
H	0.939043	-0.939295	1.545953
H	-2.548347	-3.193688	1.496073
H	2.144402	-3.528481	-1.656450
H	-2.292597	0.915897	-1.223680
H	3.043498	0.306442	1.329239
H	-4.433525	-1.652364	1.469375
H	4.280376	-2.311810	-1.831014
H	-6.201424	4.341336	0.060072
H	-4.651303	3.551507	-0.289532
H	-5.046733	4.045424	1.374958
H	-8.079269	0.441549	0.166921
H	-6.787218	-0.644481	-0.404089
H	-7.919076	-1.190374	0.843048
H	8.660052	1.009468	-1.497597
H	7.725742	-0.475542	-1.230564
H	7.534493	0.440290	-2.745639
H	4.048078	3.125654	1.320091
H	5.195746	1.785127	1.457437
H	5.725588	3.343322	0.782953

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	1.768335
S1	C12	1.768696
S2	P4	1.910272
S3	P5	1.911953
P4	O8	1.592508
P4	O9	1.587156
P4	O6	1.625784
P5	O10	1.591175
P5	O11	1.586082
P5	O7	1.627236
O6	C14	1.372837
O7	C15	1.376564
O8	C24	1.431418
O9	C25	1.435265
O10	C26	1.431370
O11	C27	1.437353
C12	C16	1.392442
C12	C18	1.390358
C13	C17	1.392664
C13	C19	1.389988
C14	C20	1.387432
C14	C22	1.386088
C15	C21	1.387988
C15	C23	1.383564
C16	C20	1.383916
C16	H28	1.082258
C17	C21	1.383734
C17	H29	1.082341
C18	C22	1.387110
C18	H30	1.082787
C19	C23	1.387284
C19	H31	1.082358
C20	H32	1.082573
C21	H33	1.082587
C22	H34	1.082173
C23	H35	1.081936
C24	H38	1.090399
C24	H37	1.090395
C24	H36	1.086932
C25	H41	1.087137
C25	H40	1.089876
C25	H39	1.089369
C26	H44	1.090718
C26	H42	1.087053
C26	H43	1.090237
C27	H47	1.089024
C27	H46	1.089793
C27	H45	1.086981

Solvation input


CPCM Dielectric	-0.03501008Eh
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	-2950.73630285	Eh
Nuclear Repulsion	3294.87525423	Eh
Electronic Energy	-6245.61155708	Eh
One Electron Energy	-10620.96265366	Eh
Two Electron Energy	4375.35109658	Eh
Potential Energy	-5893.28028953	Eh
Kinetic Energy	2942.54398668	Eh
Virial Ratio	2.00278409
Dispersion correction	-0.024205440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.37891	-0.92474	0.45417
y	5.04688	-4.71002	0.33687
z	-0.52678	0.39241	-0.13436
μ [Debye]			1.47731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73630285	Eh
Final Single Point Energy	-2950.76050829
CPCM Dielectric	-0.03501008	Eh
Nuclear Repulsion	3294.87525423	Eh
Dispersion correction	-0.024205440	Eh

Report data

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