Temephos_CONF618_octanol

Title:	Temephos_CONF618_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392360
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_CONF618_octanol
S	0.007053	-3.639917	-0.625259
S	-4.890312	1.424430	-1.869250
S	6.646223	1.769252	1.036712
P	-5.040609	1.258136	0.033467
P	5.055924	1.031827	0.270245
O	-4.589123	-0.151334	0.678099
O	4.840491	-0.504420	0.720373
O	-6.493956	1.408987	0.663029
O	-4.187659	2.256649	0.933372
O	3.648288	1.656409	0.669356
O	4.961390	1.048688	-1.323453
C	-1.322828	-2.537196	-0.237068
C	1.432072	-2.675509	-0.210222
C	-3.491902	-0.898003	0.331387
C	3.702118	-1.214859	0.391200
C	-2.512864	-3.083887	0.232762
C	1.568669	-2.081137	1.042633
C	-1.234865	-1.162571	-0.427824
C	2.451990	-2.552774	-1.145034
C	-3.601403	-2.269243	0.498863
C	2.694029	-1.333114	1.337572
C	-2.306045	-0.338232	-0.124123
C	3.598682	-1.830593	-0.843034
C	-7.655012	0.888719	0.005972
C	-4.194543	3.665134	0.668598
C	3.385373	3.053107	0.488405
C	6.106357	0.773884	-2.135769
H	-2.600946	-4.150150	0.399058
H	0.790685	-2.183870	1.788182
H	-0.324497	-0.713254	-0.802122
H	2.355199	-3.009777	-2.121324
H	-4.526085	-2.700290	0.860751
H	2.796339	-0.860174	2.305915
H	-2.190567	0.729864	-0.250000
H	4.395059	-1.752744	-1.571640
H	-7.763007	1.310262	-0.993214
H	-8.509432	1.179655	0.611834
H	-7.617621	-0.198897	-0.059993
H	-3.479749	4.113525	1.353606
H	-3.888721	3.874733	-0.356830
H	-5.180864	4.093291	0.848761
H	4.176462	3.663817	0.925256
H	3.279684	3.295615	-0.568838
H	2.449986	3.263437	1.000309
H	6.512552	-0.217742	-1.934216
H	5.771209	0.817394	-3.169122
H	6.883133	1.521663	-1.976740

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	1.770033
S1	C12	1.770669
S2	P4	1.915874
S3	P5	1.913196
P4	O8	1.591013
P4	O9	1.591974
P4	O6	1.614310
P5	O10	1.590859
P5	O11	1.596588
P5	O7	1.615265
O6	C14	1.371721
O7	C15	1.381655
O8	C24	1.431941
O9	C25	1.433172
O10	C26	1.432701
O11	C27	1.430498
C12	C16	1.391329
C12	C18	1.390582
C13	C19	1.388946
C13	C17	1.393407
C14	C20	1.385763
C14	C22	1.388197
C15	C21	1.387749
C15	C23	1.383171
C16	C20	1.385414
C16	H28	1.082742
C17	C21	1.383099
C17	H29	1.082431
C18	H30	1.082014
C18	C22	1.385350
C19	C23	1.388399
C19	H31	1.082295
C20	H32	1.082498
C21	H33	1.082510
C22	H34	1.081670
C23	H35	1.082194
C24	H37	1.087081
C24	H36	1.089832
C24	H38	1.090256
C25	H39	1.086840
C25	H41	1.090232
C25	H40	1.090395
C26	H44	1.086846
C26	H42	1.090700
C26	H43	1.089836
C27	H45	1.090385
C27	H46	1.087215
C27	H47	1.089883

Solvation input


CPCM Dielectric	-0.03264976Eh
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	-2950.73529945	Eh
Nuclear Repulsion	3316.52514610	Eh
Electronic Energy	-6267.26044555	Eh
One Electron Energy	-10663.95958412	Eh
Two Electron Energy	4396.69913857	Eh
Potential Energy	-5893.29461802	Eh
Kinetic Energy	2942.55931856	Eh
Virial Ratio	2.00277853
Dispersion correction	-0.023446982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.51658	5.00553	-1.51105
y	9.49305	-8.47541	1.01764
z	-3.48882	2.97410	-0.51473
μ [Debye]			4.81186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73529945	Eh
Final Single Point Energy	-2950.75874644
CPCM Dielectric	-0.03264976	Eh
Nuclear Repulsion	3316.5251461	Eh
Dispersion correction	-0.023446982	Eh

Report data

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