Temephos_CONF25_octanol

Title:	Temephos_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392505
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_CONF25_octanol
S	-0.037415	-3.134148	-0.303516
S	-4.766251	0.982224	2.733764
S	4.657378	1.535318	-2.345634
P	-5.670801	0.811931	1.054189
P	5.666027	0.882014	-0.854229
O	-4.756230	0.427349	-0.222317
O	4.828546	0.161689	0.327590
O	-6.417927	2.104714	0.503364
O	-6.808798	-0.293562	0.924491
O	6.771305	-0.231993	-1.126124
O	6.487609	1.954684	-0.012805
C	-1.403681	-2.012552	-0.239185
C	1.375004	-2.082721	-0.142165
C	-3.659501	-0.399348	-0.184207
C	3.694305	-0.588104	0.127709
C	-1.394240	-0.774477	-0.876389
C	1.435735	-1.047387	0.787055
C	-2.555972	-2.435573	0.414111
C	2.488384	-2.365239	-0.924979
C	-2.512101	0.040361	-0.828404
C	2.585120	-0.285764	0.904525
C	-3.692237	-1.640501	0.430100
C	3.656377	-1.631370	-0.782395
C	-5.828314	3.403730	0.627240
C	-7.814798	-0.428799	1.934934
C	7.695277	-0.086083	-2.211041
C	5.983180	3.282547	0.173754
H	-0.513792	-0.430762	-1.403686
H	0.584886	-0.819019	1.415794
H	-2.578770	-3.392869	0.919230
H	2.455024	-3.162109	-1.656936
H	-2.499461	1.009939	-1.309826
H	2.626212	0.530693	1.614325
H	-4.585307	-2.003062	0.921927
H	4.519257	-1.884715	-1.384306
H	-5.760397	3.701673	1.672894
H	-6.484100	4.091095	0.099019
H	-4.837116	3.439019	0.174340
H	-8.415967	0.476905	2.019488
H	-8.454226	-1.252523	1.627909
H	-7.370005	-0.660859	2.902921
H	8.362003	-0.943048	-2.166146
H	7.176020	-0.084670	-3.169231
H	8.282639	0.827490	-2.113899
H	5.908204	3.808614	-0.777721
H	5.007807	3.276287	0.661391
H	6.696378	3.797100	0.812521

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	1.768180
S1	C12	1.768841
S2	P4	1.915250
S3	P5	1.915324
P4	O9	1.591846
P4	O8	1.591507
P4	O6	1.616728
P5	O11	1.591732
P5	O7	1.617695
P5	O10	1.592664
O6	C14	1.373934
O7	C15	1.374280
O8	C24	1.431933
O9	C25	1.432243
O10	C26	1.432501
O11	C27	1.432645
C12	C16	1.392461
C12	C18	1.390510
C13	C17	1.392499
C13	C19	1.390046
C14	C22	1.385246
C14	C20	1.387393
C15	C23	1.384966
C15	C21	1.387496
C16	H28	1.082299
C16	C20	1.384152
C17	C21	1.383819
C17	H29	1.082316
C18	C22	1.386901
C18	H30	1.082627
C19	C23	1.386759
C19	H31	1.082532
C20	H32	1.082593
C21	H33	1.082639
C22	H34	1.082090
C23	H35	1.082147
C24	H36	1.089392
C24	H37	1.086988
C24	H38	1.090338
C25	H41	1.090271
C25	H40	1.087039
C25	H39	1.090345
C26	H44	1.090434
C26	H43	1.089843
C26	H42	1.086705
C27	H46	1.090496
C27	H47	1.086940
C27	H45	1.089804

Solvation input


CPCM Dielectric	-0.03124587Eh
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	-2950.73627745	Eh
Nuclear Repulsion	3258.25966148	Eh
Electronic Energy	-6208.99593893	Eh
One Electron Energy	-10548.20638113	Eh
Two Electron Energy	4339.21044220	Eh
Potential Energy	-5893.29431164	Eh
Kinetic Energy	2942.55803419	Eh
Virial Ratio	2.00277930
Dispersion correction	-0.022952394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20985	-0.12674	0.08311
y	8.23922	-7.08110	1.15812
z	0.39135	-0.38209	0.00926
μ [Debye]			2.95137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73627745	Eh
Final Single Point Energy	-2950.75922985
CPCM Dielectric	-0.03124587	Eh
Nuclear Repulsion	3258.25966148	Eh
Dispersion correction	-0.022952394	Eh

Report data

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