Temephos_CONF694_octanol

Title:	Temephos_CONF694_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392322
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_CONF694_octanol
S	0.019099	-2.439331	0.975126
S	-5.727043	1.121374	2.418077
S	6.568755	-1.243644	-0.940276
P	-6.177986	0.639043	0.623339
P	6.083042	0.599126	-0.756269
O	-4.921508	0.500999	-0.399394
O	4.505932	0.941831	-0.863997
O	-7.096224	1.622182	-0.227730
O	-6.968762	-0.733571	0.533913
O	6.442690	1.325397	0.613140
O	6.669374	1.623632	-1.824780
C	-1.426586	-1.515719	0.540995
C	1.333743	-1.390537	0.424471
C	-3.774640	-0.178216	-0.055107
C	3.489934	0.136883	-0.410677
C	-2.516693	-2.210766	0.029511
C	1.363861	-0.870630	-0.867094
C	-1.522863	-0.143193	0.756080
C	2.392896	-1.140903	1.288179
C	-3.699777	-1.545683	-0.255819
C	2.435923	-0.101186	-1.281956
C	-2.693281	0.528982	0.449072
C	3.479485	-0.384359	0.872643
C	-6.754548	3.003802	-0.385807
C	-7.509510	-1.236776	-0.697925
C	7.717049	1.143606	1.239561
C	6.716737	1.292139	-3.216411
H	-2.448478	-3.275056	-0.156580
H	0.552017	-1.064255	-1.556214
H	-0.686598	0.409723	1.164073
H	2.376064	-1.527723	2.298891
H	-4.542673	-2.090954	-0.661261
H	2.458995	0.307275	-2.284251
H	-2.765541	1.597309	0.605652
H	4.285970	-0.187349	1.566579
H	-6.502847	3.461730	0.571629
H	-7.630062	3.499451	-0.797223
H	-5.918457	3.120733	-1.075311
H	-6.841027	-1.072313	-1.542998
H	-7.646721	-2.306640	-0.562890
H	-8.474221	-0.774719	-0.903511
H	7.925507	0.087417	1.410378
H	8.515351	1.579851	0.639048
H	7.667865	1.657612	2.196012
H	5.714017	1.171090	-3.627337
H	7.209419	2.121716	-3.716611
H	7.289829	0.380119	-3.384112

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	1.769598
S1	C12	1.769614
S2	P4	1.912349
S3	P5	1.914570
P4	O6	1.625969
P4	O8	1.591867
P4	O9	1.586629
P5	O7	1.617507
P5	O10	1.591257
P5	O11	1.592204
O6	C14	1.376653
O7	C15	1.373205
O8	C24	1.431993
O9	C25	1.436332
O10	C26	1.431587
O11	C27	1.431352
C12	C18	1.392609
C12	C16	1.390338
C13	C19	1.389285
C13	C17	1.392606
C14	C20	1.384144
C14	C22	1.386962
C15	C21	1.388072
C15	C23	1.385176
C16	C20	1.386880
C16	H28	1.082588
C17	C21	1.383283
C17	H29	1.082344
C18	C22	1.384179
C18	H30	1.082365
C19	C23	1.387698
C19	H31	1.082336
C20	H32	1.082671
C21	H33	1.082575
C22	H34	1.082156
C23	H35	1.082025
C24	H38	1.090017
C24	H37	1.086948
C24	H36	1.090750
C25	H39	1.089984
C25	H41	1.089233
C25	H40	1.087047
C26	H44	1.086931
C26	H43	1.090051
C26	H42	1.090031
C27	H46	1.086800
C27	H47	1.090109
C27	H45	1.090395

Solvation input


CPCM Dielectric	-0.03447127Eh
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	-2950.73656843	Eh
Nuclear Repulsion	3235.17500138	Eh
Electronic Energy	-6185.91156980	Eh
One Electron Energy	-10501.73430644	Eh
Two Electron Energy	4315.82273664	Eh
Potential Energy	-5893.29250639	Eh
Kinetic Energy	2942.55593796	Eh
Virial Ratio	2.00278011
Dispersion correction	-0.023554623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.84781	-0.70727	0.14055
y	5.97683	-4.76203	1.21480
z	-9.59638	7.19944	-2.39694
μ [Debye]			6.83966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73656843	Eh
Final Single Point Energy	-2950.76012305
CPCM Dielectric	-0.03447127	Eh
Nuclear Repulsion	3235.17500138	Eh
Dispersion correction	-0.023554623	Eh

Report data

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