Temephos_CONF263_octanol

Title:	Temephos_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392500
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_CONF263_octanol
S	0.091672	-3.556268	0.476841
S	-5.024574	1.274080	2.291239
S	5.303917	1.265998	1.368018
P	-5.186142	1.169248	0.385603
P	5.140901	1.082878	-0.533468
O	-4.715162	-0.207088	-0.314456
O	4.842021	-0.403832	-1.096917
O	-4.365191	2.216879	-0.486034
O	-6.647314	1.306899	-0.227880
O	3.978712	1.902981	-1.247259
O	6.413466	1.464745	-1.408152
C	-1.295990	-2.485727	0.233835
C	1.467828	-2.547366	0.007636
C	-3.565256	-0.916118	-0.082591
C	3.715701	-1.101179	-0.710288
C	-1.281561	-1.145846	0.605883
C	2.613635	-2.597903	0.793434
C	-2.461315	-3.033911	-0.291081
C	1.460884	-1.775440	-1.151783
C	-2.403912	-0.352338	0.430355
C	3.746339	-1.882715	0.431160
C	-3.599256	-2.257118	-0.432048
C	2.577161	-1.035068	-1.500834
C	-4.338112	3.604705	-0.132542
C	-7.785663	0.712910	0.404826
C	3.622696	3.219222	-0.809362
C	7.744220	1.165345	-0.974495
H	-0.389092	-0.700229	1.025800
H	2.628617	-3.189375	1.699905
H	-2.489294	-4.071713	-0.597778
H	0.583167	-1.738880	-1.784014
H	-2.348462	0.692482	0.703980
H	4.639131	-1.931918	1.039992
H	-4.505348	-2.688726	-0.837591
H	2.569174	-0.432848	-2.400091
H	-3.681709	4.094064	-0.847408
H	-3.942391	3.746582	0.873400
H	-5.331986	4.048387	-0.197981
H	-8.651925	0.999735	-0.185887
H	-7.707150	-0.374470	0.419179
H	-7.907367	1.082137	1.423068
H	4.453889	3.914640	-0.928548
H	2.796172	3.540658	-1.437957
H	3.301045	3.212312	0.231910
H	7.921819	0.089706	-0.966704
H	8.415858	1.633244	-1.689820
H	7.937122	1.572504	0.018163

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	1.769701
S1	C12	1.769383
S2	P4	1.915344
S3	P5	1.917226
P4	O8	1.590988
P4	O9	1.590702
P4	O6	1.614375
P5	O11	1.590697
P5	O10	1.591462
P5	O7	1.617749
O6	C14	1.370682
O7	C15	1.379990
O8	C24	1.432393
O9	C25	1.431425
O10	C26	1.432128
O11	C27	1.431295
C12	C16	1.390651
C12	C18	1.390692
C13	C17	1.390290
C13	C19	1.392900
C14	C20	1.389130
C14	C22	1.386202
C15	C21	1.383705
C15	C23	1.387662
C16	H28	1.082315
C16	C20	1.385690
C17	H29	1.082476
C17	C21	1.387716
C18	C22	1.384987
C18	H30	1.082534
C19	H31	1.082331
C19	C23	1.384219
C20	H32	1.081478
C21	H33	1.081746
C22	H34	1.082476
C23	H35	1.082310
C24	H37	1.090249
C24	H38	1.090377
C24	H36	1.086909
C25	H41	1.089934
C25	H39	1.087024
C25	H40	1.090305
C26	H42	1.090272
C26	H44	1.089841
C26	H43	1.087012
C27	H45	1.090230
C27	H46	1.087068
C27	H47	1.090119

Solvation input


CPCM Dielectric	-0.02987472Eh
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	-2950.73526563	Eh
Nuclear Repulsion	3296.42332135	Eh
Electronic Energy	-6247.15858698	Eh
One Electron Energy	-10624.32093159	Eh
Two Electron Energy	4377.16234461	Eh
Potential Energy	-5893.29455837	Eh
Kinetic Energy	2942.55929274	Eh
Virial Ratio	2.00277852
Dispersion correction	-0.022807169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70764	1.31320	-0.39444
y	10.70145	-9.29845	1.40300
z	-4.54602	3.02270	-1.52332
μ [Debye]			5.35862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73526563	Eh
Final Single Point Energy	-2950.7580728
CPCM Dielectric	-0.02987472	Eh
Nuclear Repulsion	3296.42332135	Eh
Dispersion correction	-0.022807169	Eh

Report data

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