Temephos_CONF57_octanol

Title:	Temephos_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392382
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_CONF57_octanol
S	0.169044	-2.404786	1.417463
S	-5.712908	1.766989	1.740330
S	6.724595	-0.426943	0.398538
P	-6.101103	0.639963	0.241654
P	5.986690	0.629569	-1.017556
O	-4.840881	0.040112	-0.570357
O	4.413261	0.988099	-0.903027
O	-6.909045	1.289700	-0.965346
O	-6.929740	-0.690720	0.510927
O	6.593140	2.083010	-1.245918
O	6.037677	0.028665	-2.490394
C	-1.304180	-1.616528	0.827790
C	1.437470	-1.390390	0.713300
C	-3.698439	-0.509052	-0.046500
C	3.458423	0.160224	-0.368105
C	-2.454299	-1.720497	1.601738
C	2.287075	-1.921371	-0.248604
C	-1.366192	-0.957232	-0.396518
C	1.610057	-0.074472	1.135425
C	-3.656371	-1.181659	1.165272
C	3.304233	-1.150020	-0.792424
C	-2.554317	-0.391482	-0.823036
C	2.618085	0.702967	0.594394
C	-6.652291	2.630222	-1.396254
C	-8.010930	-0.726537	1.448108
C	6.884026	2.945466	-0.140433
C	7.218155	-0.617877	-2.979790
H	-2.426093	-2.222959	2.560626
H	2.153022	-2.939131	-0.591759
H	-0.489624	-0.871625	-1.025310
H	0.957675	0.347259	1.889444
H	-4.535478	-1.299644	1.784226
H	3.943994	-1.572184	-1.556526
H	-2.596207	0.129342	-1.771247
H	2.755745	1.726573	0.919727
H	-7.314142	2.815515	-2.238814
H	-5.618564	2.754087	-1.721200
H	-6.871995	3.344915	-0.602931
H	-7.665690	-0.486188	2.453630
H	-8.808288	-0.040055	1.162083
H	-8.395522	-1.743308	1.434433
H	5.989896	3.152019	0.449324
H	7.651412	2.513436	0.501761
H	7.252439	3.876975	-0.563064
H	7.471614	-1.485230	-2.369836
H	6.994805	-0.944492	-3.992581
H	8.064649	0.069437	-3.005221

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	1.770240
S1	C12	1.771850
S2	P4	1.914918
S3	P5	1.914692
P4	O6	1.614727
P4	O8	1.591156
P4	O9	1.590555
P5	O10	1.591358
P5	O7	1.617819
P5	O11	1.591520
O6	C14	1.371562
O7	C15	1.372310
O8	C24	1.431294
O9	C25	1.431280
O10	C26	1.431971
O11	C27	1.432150
C12	C18	1.391922
C12	C16	1.390172
C13	C19	1.392701
C13	C17	1.388895
C14	C20	1.386565
C14	C22	1.387749
C15	C23	1.388215
C15	C21	1.385843
C16	C20	1.387741
C16	H28	1.082927
C17	C21	1.387564
C17	H29	1.082387
C18	H30	1.082164
C18	C22	1.383341
C19	C23	1.383202
C19	H31	1.082591
C20	H32	1.081598
C21	H33	1.082298
C22	H34	1.082643
C23	H35	1.082849
C24	H37	1.090653
C24	H36	1.087330
C24	H38	1.090146
C25	H39	1.089969
C25	H41	1.087162
C25	H40	1.090343
C26	H42	1.090846
C26	H43	1.089929
C26	H44	1.087223
C27	H47	1.090688
C27	H46	1.087340
C27	H45	1.090223

Solvation input


CPCM Dielectric	-0.03139717Eh
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	-2950.73589010	Eh
Nuclear Repulsion	3230.17230959	Eh
Electronic Energy	-6180.90819969	Eh
One Electron Energy	-10491.90427182	Eh
Two Electron Energy	4310.99607213	Eh
Potential Energy	-5893.28968678	Eh
Kinetic Energy	2942.55379668	Eh
Virial Ratio	2.00278061
Dispersion correction	-0.022879892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.20795	1.00392	-0.20403
y	5.55220	-4.62018	0.93202
z	-5.26322	3.85819	-1.40502
μ [Debye]			4.31686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7358901	Eh
Final Single Point Energy	-2950.75876999
CPCM Dielectric	-0.03139717	Eh
Nuclear Repulsion	3230.17230959	Eh
Dispersion correction	-0.022879892	Eh

Report data

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