Temephos_CONF889_octanol

Title:	Temephos_CONF889_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392258
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_CONF889_octanol
S	-0.028637	-2.579245	-0.034524
S	-7.441909	2.027324	0.347596
S	5.793845	0.848889	-2.864616
P	-5.989223	0.902283	0.882312
P	6.057369	0.631060	-0.982429
O	-4.767830	0.968432	-0.169446
O	4.779892	0.864778	-0.018345
O	-6.313675	-0.647708	1.082826
O	-5.235785	1.242571	2.243184
O	6.523931	-0.813665	-0.485714
O	7.081110	1.688601	-0.384370
C	-1.403926	-1.465216	-0.071900
C	1.374820	-1.500420	-0.034984
C	-3.663321	0.139634	-0.096171
C	3.665296	0.053657	-0.054520
C	-2.507806	-1.819639	-0.840703
C	2.411770	-1.770751	0.851150
C	-1.443137	-0.299283	0.688276
C	1.497205	-0.447089	-0.937628
C	-3.645357	-1.025926	-0.842203
C	3.567772	-1.003943	0.833036
C	-2.565834	0.511684	0.666465
C	2.636627	0.340104	-0.940331
C	-7.247172	-1.331820	0.241397
C	-5.968675	1.399002	3.463747
C	7.402614	-1.625479	-1.272639
C	7.481984	1.688511	0.994144
H	-2.487528	-2.715477	-1.448381
H	2.323417	-2.579094	1.565807
H	-0.597637	-0.011578	1.299670
H	0.703270	-0.230196	-1.640575
H	-4.498813	-1.303022	-1.447901
H	4.369672	-1.214595	1.528513
H	-2.579821	1.429073	1.239823
H	2.723237	1.170480	-1.628492
H	-6.917410	-1.342190	-0.798095
H	-8.234913	-0.874007	0.300187
H	-7.303286	-2.354266	0.607327
H	-5.247597	1.681574	4.226444
H	-6.718741	2.185195	3.371704
H	-6.452693	0.467063	3.757080
H	7.546019	-2.551261	-0.720668
H	6.962128	-1.850278	-2.243897
H	8.369174	-1.141846	-1.416333
H	6.694284	2.096393	1.626798
H	7.748016	0.689792	1.340398
H	8.359362	2.326981	1.060557

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	1.770185
S1	C12	1.770276
S2	P4	1.913618
S3	P5	1.912988
P4	O6	1.613187
P4	O9	1.592306
P4	O8	1.596229
P5	O11	1.588746
P5	O7	1.617414
P5	O10	1.597384
O6	C14	1.382829
O7	C15	1.378967
O8	C24	1.430884
O9	C25	1.432261
O10	C26	1.431914
O11	C27	1.435619
C12	C18	1.392410
C12	C16	1.391124
C13	C17	1.390531
C13	C19	1.392570
C14	C22	1.387268
C14	C20	1.383986
C15	C23	1.387398
C15	C21	1.384119
C16	C20	1.387085
C16	H28	1.082686
C17	C21	1.387322
C17	H29	1.082571
C18	H30	1.082334
C18	C22	1.385132
C19	H31	1.082363
C19	C23	1.384905
C20	H32	1.082608
C21	H33	1.082177
C22	H34	1.081914
C23	H35	1.081939
C24	H37	1.090267
C24	H38	1.087405
C24	H36	1.090593
C25	H39	1.086972
C25	H40	1.090491
C25	H41	1.090334
C26	H44	1.090315
C26	H42	1.087340
C26	H43	1.089910
C27	H47	1.087128
C27	H46	1.090002
C27	H45	1.089537

Solvation input


CPCM Dielectric	-0.03445110Eh
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	-2950.73552064	Eh
Nuclear Repulsion	3238.20286020	Eh
Electronic Energy	-6188.93838084	Eh
One Electron Energy	-10507.41540973	Eh
Two Electron Energy	4318.47702888	Eh
Potential Energy	-5893.26106929	Eh
Kinetic Energy	2942.52554865	Eh
Virial Ratio	2.00279011
Dispersion correction	-0.023626282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.28877	-3.07991	1.20886
y	-7.28065	5.31521	-1.96544
z	10.34682	-7.84458	2.50224
μ [Debye]			8.65163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73552064	Eh
Final Single Point Energy	-2950.75914692
CPCM Dielectric	-0.0344511	Eh
Nuclear Repulsion	3238.2028602	Eh
Dispersion correction	-0.023626282	Eh

Report data

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