Temephos_CONF652_octanol

Title:	Temephos_CONF652_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392342
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_CONF652_octanol
S	-0.003492	-2.826284	0.437527
S	-7.686289	1.082519	-0.649643
S	6.790133	-1.062437	0.023095
P	-5.887948	1.084474	0.004651
P	5.950183	0.624968	-0.325376
O	-4.916904	0.180196	-0.912363
O	4.568005	0.929561	0.460196
O	-5.666203	0.589672	1.504694
O	-5.106348	2.470981	-0.002711
O	6.768267	1.937401	0.048430
O	5.511576	0.918486	-1.825382
C	-1.423147	-1.849047	0.035437
C	1.323114	-1.653948	0.430050
C	-3.754717	-0.456186	-0.541867
C	3.508104	0.047317	0.430591
C	-1.665708	-0.610365	0.620115
C	2.281019	-1.744147	1.434360
C	-2.360088	-2.383458	-0.842324
C	1.471108	-0.706136	-0.579253
C	-2.816664	0.100190	0.318695
C	3.384038	-0.902638	1.429197
C	-3.532283	-1.697430	-1.116514
C	2.556072	0.153824	-0.573733
C	-6.357775	-0.556938	2.013149
C	-5.711924	3.660387	0.517047
C	7.518042	2.019708	1.265378
C	6.259923	0.426675	-2.942535
H	-0.952651	-0.180683	1.311837
H	2.172369	-2.469506	2.230702
H	-2.182766	-3.339542	-1.318292
H	0.740115	-0.629484	-1.373891
H	-2.959110	1.075746	0.762736
H	4.126555	-0.973479	2.213023
H	-4.263303	-2.119588	-1.794046
H	2.657657	0.901932	-1.348972
H	-7.433790	-0.384507	2.030547
H	-6.000984	-0.709083	3.029033
H	-6.143459	-1.449811	1.424050
H	-6.659396	3.867828	0.018307
H	-5.875902	3.582114	1.592467
H	-5.017612	4.473267	0.319225
H	7.958697	3.013343	1.290600
H	6.876351	1.892415	2.137906
H	8.312309	1.273350	1.286530
H	7.270614	0.835723	-2.955614
H	6.307692	-0.662002	-2.933002
H	5.730907	0.755380	-3.833717

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	1.770399
S1	C12	1.769771
S2	P4	1.913671
S3	P5	1.916842
P4	O9	1.591651
P4	O6	1.612935
P4	O8	1.595033
P5	O10	1.591060
P5	O11	1.590141
P5	O7	1.618739
O6	C14	1.375837
O7	C15	1.379355
O8	C24	1.432310
O9	C25	1.432326
O10	C26	1.431747
O11	C27	1.431758
C12	C16	1.391049
C12	C18	1.390654
C13	C17	1.390811
C13	C19	1.392459
C14	C22	1.385779
C14	C20	1.389268
C15	C21	1.383843
C15	C23	1.387939
C16	H28	1.082385
C16	C20	1.385800
C17	C21	1.387377
C17	H29	1.082641
C18	C22	1.385589
C18	H30	1.082629
C19	C23	1.384452
C19	H31	1.082440
C20	H32	1.081283
C21	H33	1.082004
C22	H34	1.082431
C23	H35	1.082119
C24	H38	1.090959
C24	H36	1.089882
C24	H37	1.087414
C25	H40	1.090662
C25	H41	1.087187
C25	H39	1.090631
C26	H42	1.087255
C26	H44	1.090118
C26	H43	1.090539
C27	H47	1.087249
C27	H45	1.090407
C27	H46	1.089766

Solvation input


CPCM Dielectric	-0.03078092Eh
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	-2950.73476088	Eh
Nuclear Repulsion	3244.86097939	Eh
Electronic Energy	-6195.59574028	Eh
One Electron Energy	-10520.67492859	Eh
Two Electron Energy	4325.07918832	Eh
Potential Energy	-5893.26769857	Eh
Kinetic Energy	2942.53293769	Eh
Virial Ratio	2.00278733
Dispersion correction	-0.023206105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.20056	-3.27867	0.92189
y	6.49422	-5.32062	1.17360
z	4.14377	-3.14507	0.99870
μ [Debye]			4.56437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73476088	Eh
Final Single Point Energy	-2950.75796699
CPCM Dielectric	-0.03078092	Eh
Nuclear Repulsion	3244.86097939	Eh
Dispersion correction	-0.023206105	Eh

Report data

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