Temephos_CONF712_octanol

Title:	Temephos_CONF712_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392313
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_CONF712_octanol
S	0.217124	-3.395210	0.552176
S	-6.095837	-0.569232	1.838381
S	3.524754	2.431141	-1.478273
P	-5.309493	0.828287	0.789135
P	5.002280	1.305387	-1.022472
O	-4.248306	0.377879	-0.342207
O	4.869277	-0.275416	-1.344711
O	-4.461980	1.926505	1.568235
O	-6.286247	1.726113	-0.090877
O	6.323326	1.668237	-1.824800
O	5.386560	1.227604	0.527083
C	-1.105494	-2.242022	0.305963
C	1.602463	-2.457669	-0.030533
C	-3.219412	-0.500514	-0.079714
C	3.783912	-1.000794	-0.900408
C	-2.324829	-2.716391	-0.164119
C	1.584442	-1.856776	-1.287170
C	-0.957993	-0.888174	0.596782
C	2.731236	-2.347069	0.771294
C	-3.391550	-1.847676	-0.344282
C	2.667547	-1.111670	-1.716802
C	-2.010120	-0.013161	0.392473
C	3.832122	-1.622827	0.334562
C	-4.903883	2.445725	2.827423
C	-7.377373	1.144506	-0.812453
C	7.538676	0.913633	-1.701394
C	5.381718	2.397888	1.350357
H	-2.448944	-3.764565	-0.404739
H	0.717158	-1.950159	-1.927926
H	-0.018814	-0.503155	0.972086
H	2.753927	-2.809554	1.749516
H	-4.337225	-2.215926	-0.719749
H	2.650210	-0.631133	-2.686019
H	-1.883035	1.042748	0.592916
H	4.711421	-1.540401	0.959534
H	-5.854034	2.971162	2.726644
H	-4.141977	3.147530	3.156967
H	-5.004716	1.650595	3.566160
H	-7.017831	0.501039	-1.616273
H	-8.026671	0.570262	-0.151057
H	-7.942151	1.968795	-1.240612
H	7.748025	0.637841	-0.667820
H	7.494072	0.015984	-2.316872
H	8.339735	1.554152	-2.062028
H	4.398231	2.867851	1.358324
H	5.631694	2.070710	2.356675
H	6.126333	3.120912	1.014992

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	1.771355
S1	C12	1.771943
S2	P4	1.916328
S3	P5	1.912632
P4	O8	1.591024
P4	O9	1.592030
P4	O6	1.615215
P5	O10	1.587625
P5	O11	1.598387
P5	O7	1.618785
O6	C14	1.378078
O7	C15	1.378984
O8	C24	1.431929
O9	C25	1.431606
O10	C26	1.435873
O11	C27	1.430863
C12	C18	1.392565
C12	C16	1.390245
C13	C19	1.388988
C13	C17	1.393030
C14	C22	1.386673
C14	C20	1.383645
C15	C23	1.383619
C15	C21	1.387467
C16	C20	1.387450
C16	H28	1.082576
C17	H29	1.082345
C17	C21	1.383070
C18	H30	1.082197
C18	C22	1.383604
C19	H31	1.082278
C19	C23	1.388240
C20	H32	1.082074
C21	H33	1.081942
C22	H34	1.082253
C23	H35	1.081920
C24	H37	1.087028
C24	H36	1.090425
C24	H38	1.090014
C25	H39	1.090618
C25	H41	1.087082
C25	H40	1.090316
C26	H43	1.089301
C26	H42	1.090029
C26	H44	1.087206
C27	H45	1.090035
C27	H47	1.090727
C27	H46	1.087295

Solvation input


CPCM Dielectric	-0.03183232Eh
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	-2950.73589353	Eh
Nuclear Repulsion	3307.12075960	Eh
Electronic Energy	-6257.85665312	Eh
One Electron Energy	-10646.08650084	Eh
Two Electron Energy	4388.22984772	Eh
Potential Energy	-5893.30654147	Eh
Kinetic Energy	2942.57064794	Eh
Virial Ratio	2.00277487
Dispersion correction	-0.023628213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.37430	-2.85550	1.51880
y	6.71048	-6.05970	0.65078
z	4.63783	-3.95443	0.68340
μ [Debye]			4.54500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73589353	Eh
Final Single Point Energy	-2950.75952174
CPCM Dielectric	-0.03183232	Eh
Nuclear Repulsion	3307.1207596	Eh
Dispersion correction	-0.023628213	Eh

Report data

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