Temephos_CONF832_octanol

Title:	Temephos_CONF832_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392274
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_CONF832_octanol
S	-0.025326	-3.216172	0.719056
S	-6.972728	1.591960	-1.410418
S	6.255674	-0.554587	1.076456
P	-5.466379	0.904374	-0.453427
P	5.445572	1.026120	0.359167
O	-5.057069	-0.576690	-0.951606
O	4.121098	0.805120	-0.543590
O	-5.615740	0.661803	1.112399
O	-4.121095	1.763046	-0.509722
O	4.913306	2.113333	1.393154
O	6.323164	1.916998	-0.626165
C	-1.510306	-2.394162	0.210238
C	1.200838	-1.994453	0.339118
C	-3.877162	-1.176033	-0.548448
C	3.167022	-0.136052	-0.224809
C	-1.574038	-1.669199	-0.976856
C	1.117803	-0.708523	0.866671
C	-2.647822	-2.523998	0.998350
C	2.277617	-2.341820	-0.467450
C	-2.752208	-1.046021	-1.348533
C	2.095889	0.226925	0.578296
C	-3.839069	-1.922815	0.616240
C	3.272689	-1.414529	-0.742884
C	-6.102097	1.697404	1.972938
C	-3.737405	2.456780	-1.701646
C	5.712930	2.496111	2.518726
C	7.095980	1.304454	-1.665676
H	-0.703413	-1.575674	-1.612896
H	0.286619	-0.429356	1.501051
H	-2.610783	-3.082669	1.924947
H	2.344744	-3.335503	-0.890646
H	-2.798608	-0.477903	-2.268971
H	2.025476	1.231122	0.975679
H	-4.722269	-2.034314	1.231015
H	4.110137	-1.682646	-1.373271
H	-5.407448	2.536561	2.012388
H	-6.192690	1.261904	2.964534
H	-7.080664	2.050743	1.646635
H	-4.389415	3.312302	-1.875459
H	-2.719979	2.804694	-1.543003
H	-3.756508	1.808568	-2.577807
H	6.685463	2.877805	2.206434
H	5.169633	3.287396	3.028531
H	5.853539	1.656898	3.199705
H	7.927321	0.736357	-1.249000
H	6.485839	0.649462	-2.289006
H	7.484391	2.112771	-2.280044

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	1.772125
S1	C12	1.771937
S2	P4	1.912510
S3	P5	1.915569
P4	O8	1.591528
P4	O9	1.596958
P4	O6	1.615323
P5	O11	1.592077
P5	O7	1.618037
P5	O10	1.592001
O6	C14	1.383448
O7	C15	1.377566
O8	C24	1.431621
O9	C25	1.431491
O10	C26	1.432770
O11	C27	1.432843
C12	C18	1.389935
C12	C16	1.392417
C13	C17	1.392416
C13	C19	1.389485
C14	C22	1.384064
C14	C20	1.386564
C15	C21	1.387103
C15	C23	1.383499
C16	C20	1.383683
C16	H28	1.082258
C17	H29	1.082238
C17	C21	1.383790
C18	H30	1.082621
C18	C22	1.387984
C19	C23	1.387768
C19	H31	1.082131
C20	H32	1.082644
C21	H33	1.082258
C22	H34	1.081861
C23	H35	1.081940
C24	H36	1.090082
C24	H38	1.090374
C24	H37	1.086798
C25	H41	1.090047
C25	H40	1.086907
C25	H39	1.089608
C26	H42	1.090430
C26	H44	1.089854
C26	H43	1.086832
C27	H45	1.089716
C27	H47	1.087055
C27	H46	1.090792

Solvation input


CPCM Dielectric	-0.03293366Eh
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	-2950.73595429	Eh
Nuclear Repulsion	3297.07420269	Eh
Electronic Energy	-6247.81015699	Eh
One Electron Energy	-10625.01237482	Eh
Two Electron Energy	4377.20221784	Eh
Potential Energy	-5893.30300459	Eh
Kinetic Energy	2942.56705029	Eh
Virial Ratio	2.00277611
Dispersion correction	-0.023829387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.85750	-6.12300	1.73450
y	11.26746	-9.46605	1.80141
z	2.07752	-1.80872	0.26880
μ [Debye]			6.39293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73595429	Eh
Final Single Point Energy	-2950.75978368
CPCM Dielectric	-0.03293366	Eh
Nuclear Repulsion	3297.07420269	Eh
Dispersion correction	-0.023829387	Eh

Report data

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