Temephos_CONF571_octanol

Title:	Temephos_CONF571_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392380
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_CONF571_octanol
S	-0.077935	-3.136951	-0.174703
S	-6.544607	2.733085	0.316698
S	4.365353	2.271765	-0.738377
P	-5.678198	1.093604	0.787050
P	5.613782	0.818305	-0.737801
O	-4.092282	1.157034	0.508213
O	5.200556	-0.490441	0.117979
O	-6.199465	-0.234802	0.073595
O	-5.701547	0.665330	2.319380
O	5.963651	0.155412	-2.141202
O	7.060461	1.097852	-0.136237
C	-1.254263	-1.834277	0.052373
C	1.466213	-2.274601	-0.099731
C	-3.206014	0.113332	0.376872
C	3.950323	-1.063361	0.020895
C	-2.329845	-2.050110	0.903253
C	2.440752	-2.583553	-1.041085
C	-1.165148	-0.631418	-0.643756
C	1.747619	-1.357155	0.909793
C	-3.314312	-1.084298	1.065974
C	3.691001	-1.985404	-0.978297
C	-2.132001	0.341921	-0.474664
C	2.983634	-0.736313	0.960482
C	-6.542705	-0.245004	-1.316355
C	-6.923174	0.677293	3.066809
C	6.133965	0.950057	-3.320006
C	7.229589	1.899332	1.037909
H	-2.406831	-2.973193	1.463495
H	2.229815	-3.288913	-1.834575
H	-0.340460	-0.444798	-1.319517
H	1.002344	-1.116507	1.656983
H	-4.123779	-1.281528	1.754299
H	4.450919	-2.240770	-1.704899
H	-2.057999	1.279952	-1.009930
H	3.202350	-0.019676	1.741295
H	-6.902306	-1.246235	-1.539749
H	-5.675374	-0.029805	-1.941310
H	-7.331056	0.476908	-1.529102
H	-6.663085	0.424894	4.091465
H	-7.384777	1.664697	3.046347
H	-7.627230	-0.061634	2.683430
H	6.965270	1.646902	-3.211639
H	6.352620	0.258137	-4.129261
H	5.224246	1.502364	-3.554574
H	8.299121	1.953690	1.224063
H	6.839772	2.905673	0.885069
H	6.739366	1.447864	1.901022

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	1.770215
S1	C12	1.769822
S2	P4	1.913059
S3	P5	1.916017
P4	O6	1.611491
P4	O9	1.591226
P4	O8	1.595431
P5	O10	1.591028
P5	O11	1.591511
P5	O7	1.617384
O6	C14	1.375513
O7	C15	1.378675
O8	C24	1.431740
O9	C25	1.432189
O10	C26	1.431798
O11	C27	1.431640
C12	C18	1.392626
C12	C16	1.388329
C13	C17	1.389721
C13	C19	1.392851
C14	C22	1.389558
C14	C20	1.385968
C15	C23	1.387181
C15	C21	1.384123
C16	C20	1.388685
C16	H28	1.082534
C17	C21	1.387389
C17	H29	1.082429
C18	H30	1.082400
C18	C22	1.382312
C19	C23	1.384105
C19	H31	1.082423
C20	H32	1.080707
C21	H33	1.081960
C22	H34	1.082538
C23	H35	1.082162
C24	H37	1.090478
C24	H36	1.087052
C24	H38	1.089915
C25	H39	1.086863
C25	H40	1.090166
C25	H41	1.090269
C26	H42	1.090140
C26	H43	1.086948
C26	H44	1.089795
C27	H45	1.086971
C27	H46	1.089972
C27	H47	1.090461

Solvation input


CPCM Dielectric	-0.03062463Eh
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	-2950.73537763	Eh
Nuclear Repulsion	3263.02126831	Eh
Electronic Energy	-6213.75664594	Eh
One Electron Energy	-10557.35085226	Eh
Two Electron Energy	4343.59420632	Eh
Potential Energy	-5893.29315987	Eh
Kinetic Energy	2942.55778224	Eh
Virial Ratio	2.00277908
Dispersion correction	-0.023229045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.06445	-0.46010	0.60435
y	-1.47150	0.25636	-1.21514
z	-1.23118	1.12925	-0.10193
μ [Debye]			3.45927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73537763	Eh
Final Single Point Energy	-2950.75860668
CPCM Dielectric	-0.03062463	Eh
Nuclear Repulsion	3263.02126831	Eh
Dispersion correction	-0.023229045	Eh

Report data

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