Temephos_CONF718_octanol

Title:	Temephos_CONF718_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392311
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_CONF718_octanol
S	0.031828	-3.381002	-0.391803
S	-6.647834	1.852527	1.669153
S	3.705949	2.362651	-0.149619
P	-5.372621	0.856852	0.648116
P	5.178284	1.225838	-0.608522
O	-4.186441	0.278033	1.578206
O	5.075733	-0.311978	-0.115043
O	-4.652857	1.632432	-0.549641
O	-5.854483	-0.470378	-0.084096
O	5.487440	1.015860	-2.154823
O	6.614133	1.615800	-0.043708
C	-1.184359	-2.237410	0.198137
C	1.524331	-2.435123	-0.297390
C	-3.199656	-0.553648	1.080789
C	3.891283	-1.012571	-0.188214
C	-2.283934	-2.754884	0.876407
C	2.325206	-2.326333	-1.427283
C	-1.104520	-0.867753	-0.034469
C	1.928322	-1.843090	0.897063
C	-3.300902	-1.915960	1.304015
C	3.520219	-1.622456	-1.373529
C	-2.103353	-0.022121	0.419795
C	3.102351	-1.113272	0.948414
C	-4.229076	2.990200	-0.386867
C	-6.986967	-0.451728	-0.960757
C	5.414215	2.107830	-3.078055
C	6.784459	2.034938	1.314373
H	-2.353321	-3.815891	1.081001
H	2.020290	-2.783735	-2.359644
H	-0.261824	-0.444972	-0.565628
H	1.318660	-1.933208	1.786821
H	-4.153215	-2.321604	1.833752
H	4.146945	-1.549592	-2.252604
H	-2.015214	1.044664	0.260179
H	3.411505	-0.637509	1.870108
H	-3.577029	3.109144	0.478840
H	-5.086530	3.653964	-0.283332
H	-3.676283	3.252331	-1.284579
H	-7.184217	-1.483708	-1.237846
H	-7.864337	-0.041633	-0.459696
H	-6.777801	0.127789	-1.859924
H	6.126410	2.892373	-2.823091
H	5.665358	1.703413	-4.054527
H	4.409297	2.527494	-3.110411
H	7.839076	2.264921	1.438003
H	6.195224	2.926136	1.527322
H	6.509232	1.242461	2.010629

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	1.769510
S1	C12	1.770577
S2	P4	1.913127
S3	P5	1.915909
P4	O6	1.614658
P4	O8	1.598188
P4	O9	1.590555
P5	O10	1.590822
P5	O11	1.591461
P5	O7	1.618307
O6	C14	1.383062
O7	C15	1.378081
O8	C24	1.431649
O9	C25	1.432272
O10	C26	1.431823
O11	C27	1.431458
C12	C16	1.391724
C12	C18	1.391560
C13	C17	1.389206
C13	C19	1.392993
C14	C20	1.384187
C14	C22	1.386115
C15	C23	1.387255
C15	C21	1.383698
C16	H28	1.082778
C16	C20	1.385953
C17	C21	1.387944
C17	H29	1.082353
C18	H30	1.082132
C18	C22	1.385322
C19	C23	1.383335
C19	H31	1.082349
C20	H32	1.082407
C21	H33	1.082066
C22	H34	1.082255
C23	H35	1.082334
C24	H38	1.086361
C24	H37	1.089279
C24	H36	1.090303
C25	H40	1.090421
C25	H39	1.086586
C25	H41	1.089996
C26	H42	1.089833
C26	H43	1.086335
C26	H44	1.089507
C27	H45	1.086459
C27	H46	1.089394
C27	H47	1.090203

Solvation input


CPCM Dielectric	-0.03204514Eh
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	-2950.73647392	Eh
Nuclear Repulsion	3308.19643289	Eh
Electronic Energy	-6258.93290681	Eh
One Electron Energy	-10647.61966284	Eh
Two Electron Energy	4388.68675603	Eh
Potential Energy	-5893.30882553	Eh
Kinetic Energy	2942.57235161	Eh
Virial Ratio	2.00277448
Dispersion correction	-0.023732212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.90188	-3.14726	1.75461
y	6.69009	-6.28837	0.40171
z	-7.55834	5.98873	-1.56961
μ [Debye]			6.07044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73647392	Eh
Final Single Point Energy	-2950.76020613
CPCM Dielectric	-0.03204514	Eh
Nuclear Repulsion	3308.19643289	Eh
Dispersion correction	-0.023732212	Eh

Report data

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