Temephos_CONF268_octanol

Title:	Temephos_CONF268_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392498
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_CONF268_octanol
S	0.034443	-3.838928	-0.140619
S	-3.564048	1.882116	-0.850837
S	3.345639	2.116045	0.856846
P	-4.757029	1.183009	0.473295
P	4.652210	1.415007	-0.346944
O	-4.719340	-0.420284	0.686973
O	4.689528	-0.208541	-0.452465
O	-6.314559	1.422074	0.249856
O	-4.573460	1.670631	1.977583
O	4.490915	1.944565	-1.834961
O	6.190565	1.699535	-0.055691
C	-1.348511	-2.757316	0.097590
C	1.384660	-2.693749	-0.215685
C	-3.582305	-1.172151	0.497580
C	3.570495	-1.000862	-0.380848
C	-2.496132	-2.963110	-0.658831
C	2.469219	-2.867451	0.635350
C	-1.331122	-1.754689	1.063316
C	1.406406	-1.667822	-1.156711
C	-3.617752	-2.171757	-0.457864
C	3.565820	-2.021499	0.553455
C	-2.442449	-0.953915	1.258897
C	2.492319	-0.813931	-1.236493
C	-6.904738	1.283634	-1.046952
C	-4.389388	3.057803	2.282112
C	5.394466	1.578900	-2.889855
C	6.756935	1.469447	1.238712
H	-2.518336	-3.731755	-1.420732
H	2.460447	-3.655534	1.377241
H	-0.448483	-1.589335	1.667584
H	0.573347	-1.528436	-1.833638
H	-4.509042	-2.326204	-1.052466
H	4.408618	-2.152642	1.220068
H	-2.420223	-0.181176	2.016774
H	2.500599	-0.027495	-1.980692
H	-7.960369	1.516710	-0.933837
H	-6.802675	0.264795	-1.422148
H	-6.457538	1.978618	-1.757698
H	-3.523036	3.463320	1.759127
H	-5.275201	3.638770	2.023789
H	-4.222260	3.120502	3.354247
H	4.899402	1.836284	-3.822755
H	6.324013	2.141200	-2.811015
H	5.611892	0.510685	-2.890332
H	6.213958	2.018872	2.008130
H	6.759662	0.407027	1.484227
H	7.781802	1.829195	1.199200

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	1.772048
S1	C12	1.771776
S2	P4	1.914492
S3	P5	1.909893
P4	O9	1.591966
P4	O8	1.591533
P4	O6	1.617908
P5	O11	1.591327
P5	O10	1.587653
P5	O7	1.627401
O6	C14	1.376235
O7	C15	1.373003
O8	C24	1.431498
O9	C25	1.432085
O10	C26	1.436286
O11	C27	1.431501
C12	C16	1.389805
C12	C18	1.392189
C13	C17	1.389497
C13	C19	1.392311
C14	C22	1.387985
C14	C20	1.383236
C15	C21	1.383707
C15	C23	1.389077
C16	H28	1.082498
C16	C20	1.387321
C17	C21	1.387399
C17	H29	1.082383
C18	H30	1.082374
C18	C22	1.383669
C19	C23	1.383728
C19	H31	1.082426
C20	H32	1.082499
C21	H33	1.082534
C22	H34	1.082588
C23	H35	1.082766
C24	H37	1.090514
C24	H38	1.090023
C24	H36	1.086957
C25	H39	1.090194
C25	H41	1.086893
C25	H40	1.090375
C26	H43	1.089245
C26	H44	1.090118
C26	H42	1.087031
C27	H46	1.090423
C27	H45	1.090273
C27	H47	1.086891

Solvation input


CPCM Dielectric	-0.03371092Eh
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	-2950.73641954	Eh
Nuclear Repulsion	3346.62872841	Eh
Electronic Energy	-6297.36514796	Eh
One Electron Energy	-10725.49578543	Eh
Two Electron Energy	4428.13063748	Eh
Potential Energy	-5893.29547616	Eh
Kinetic Energy	2942.55905662	Eh
Virial Ratio	2.00277900
Dispersion correction	-0.023898165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.22227	-2.37240	0.84987
y	4.63771	-4.73583	-0.09812
z	-1.87277	1.43637	-0.43640
μ [Debye]			2.44113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73641954	Eh
Final Single Point Energy	-2950.76031771
CPCM Dielectric	-0.03371092	Eh
Nuclear Repulsion	3346.62872841	Eh
Dispersion correction	-0.023898165	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License