Temephos_CONF644_octanol

Title:	Temephos_CONF644_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392344
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_CONF644_octanol
S	0.158104	-3.044257	0.936332
S	-6.853357	1.626740	-1.280218
S	5.084490	1.966844	1.298035
P	-5.789872	0.674735	-0.005631
P	5.662813	0.993382	-0.247890
O	-4.908140	-0.476625	-0.712756
O	4.502963	0.363120	-1.181053
O	-6.545822	-0.169149	1.111510
O	-4.773680	1.532012	0.876717
O	6.496236	1.795279	-1.340198
O	6.571182	-0.290357	-0.010386
C	-1.327034	-2.212164	0.452490
C	1.421276	-1.986070	0.289644
C	-3.729965	-1.027403	-0.263812
C	3.492216	-0.414492	-0.656973
C	-2.305720	-1.975115	1.408000
C	1.312390	-0.598460	0.312470
C	-1.562824	-1.855779	-0.873222
C	2.577723	-2.577728	-0.207562
C	-3.517627	-1.396386	1.054482
C	2.341959	0.189216	-0.172972
C	-2.752090	-1.246254	-1.226748
C	3.624326	-1.792170	-0.666393
C	-7.630161	0.394737	1.857224
C	-4.006759	2.595112	0.300258
C	6.102579	3.105798	-1.760872
C	7.600010	-0.301530	0.984836
H	-2.133126	-2.241193	2.442778
H	0.423699	-0.121494	0.704490
H	-0.815436	-2.042505	-1.633527
H	2.669347	-3.655771	-0.246026
H	-4.271374	-1.250315	1.815412
H	2.249990	1.267088	-0.169858
H	-2.932346	-0.959238	-2.254833
H	4.520707	-2.255530	-1.057630
H	-8.436640	0.709392	1.195042
H	-7.299332	1.241479	2.457772
H	-7.992471	-0.389769	2.515428
H	-3.353887	2.232092	-0.493426
H	-4.657772	3.374256	-0.095194
H	-3.398204	3.006055	1.101279
H	5.103795	3.099742	-2.198445
H	6.131198	3.809718	-0.929282
H	6.818359	3.416051	-2.517975
H	8.361412	0.450288	0.775472
H	7.185141	-0.133132	1.978333
H	8.055009	-1.287849	0.947182

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	1.770189
S1	C12	1.769779
S2	P4	1.913605
S3	P5	1.916238
P4	O9	1.595653
P4	O8	1.591102
P4	O6	1.613415
P5	O7	1.616563
P5	O10	1.590839
P5	O11	1.590449
O6	C14	1.375865
O7	C15	1.378749
O8	C24	1.431729
O9	C25	1.432011
O10	C26	1.431570
O11	C27	1.431460
C12	C16	1.388171
C12	C18	1.392882
C13	C17	1.392063
C13	C19	1.390914
C14	C20	1.385328
C14	C22	1.389741
C15	C23	1.384030
C15	C21	1.386294
C16	H28	1.082290
C16	C20	1.388748
C17	H29	1.082103
C17	C21	1.384233
C18	C22	1.382337
C18	H30	1.082367
C19	H31	1.082613
C19	C23	1.386725
C20	H32	1.080965
C21	H33	1.081793
C22	H34	1.082511
C23	H35	1.082251
C24	H38	1.086255
C24	H37	1.089531
C24	H36	1.089909
C25	H40	1.089617
C25	H39	1.089936
C25	H41	1.086668
C26	H43	1.089892
C26	H44	1.087108
C26	H42	1.090448
C27	H46	1.089730
C27	H47	1.086861
C27	H45	1.090319

Solvation input


CPCM Dielectric	-0.03088269Eh
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	-2950.73480485	Eh
Nuclear Repulsion	3266.50188279	Eh
Electronic Energy	-6217.23668764	Eh
One Electron Energy	-10563.91384255	Eh
Two Electron Energy	4346.67715491	Eh
Potential Energy	-5893.30410518	Eh
Kinetic Energy	2942.56930032	Eh
Virial Ratio	2.00277496
Dispersion correction	-0.023321300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.31840	-4.95757	1.36084
y	6.71565	-6.10822	0.60743
z	3.63073	-3.05234	0.57839
μ [Debye]			4.06321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73480485	Eh
Final Single Point Energy	-2950.75812615
CPCM Dielectric	-0.03088269	Eh
Nuclear Repulsion	3266.50188279	Eh
Dispersion correction	-0.023321300	Eh

Report data

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