Temephos_CONF503_octanol

Title:	Temephos_CONF503_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392424
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_CONF503_octanol
S	-0.030817	-3.157870	-1.007256
S	-6.545174	-0.426037	-0.653959
S	3.942935	2.316455	-0.084874
P	-5.701469	0.676856	0.659058
P	5.394388	1.070297	-0.195722
O	-4.094898	0.861605	0.500629
O	5.072394	-0.446257	0.266789
O	-5.935470	0.170468	2.145461
O	-6.122671	2.208620	0.752071
O	6.023549	0.811355	-1.634184
O	6.691116	1.371122	0.676951
C	-1.245478	-1.950982	-0.551703
C	1.474502	-2.306200	-0.619005
C	-3.199069	-0.112915	0.147370
C	3.873183	-1.054245	-0.041833
C	-1.211654	-0.660697	-1.074876
C	1.648377	-1.656326	0.600347
C	-2.270968	-2.312584	0.311905
C	2.516918	-2.336245	-1.537618
C	-2.181500	0.259290	-0.721469
C	2.840954	-1.014378	0.883559
C	-3.255597	-1.398601	0.661205
C	3.724479	-1.715777	-1.248086
C	-5.377801	0.835261	3.289544
C	-6.125412	3.049990	-0.406492
C	6.260570	1.890665	-2.545254
C	6.579101	1.766007	2.048736
H	-0.425559	-0.366134	-1.758354
H	0.849501	-1.636822	1.330540
H	-2.304217	-3.308681	0.733716
H	2.391821	-2.832872	-2.491363
H	-2.152327	1.264399	-1.122723
H	2.973649	-0.501108	1.826980
H	-4.030793	-1.696356	1.355220
H	4.535353	-1.745080	-1.964401
H	-4.317987	1.053302	3.157314
H	-5.493974	0.153552	4.128085
H	-5.917769	1.757568	3.500839
H	-6.560931	3.998439	-0.102861
H	-5.111857	3.221584	-0.770359
H	-6.729683	2.618579	-1.205357
H	5.340488	2.435726	-2.756091
H	7.009999	2.579279	-2.154411
H	6.632149	1.444358	-3.464048
H	7.590537	1.943293	2.405188
H	5.997258	2.682591	2.147655
H	6.121740	0.979528	2.650282

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	1.772587
S1	C12	1.771866
S2	P4	1.911079
S3	P5	1.916224
P4	O6	1.624901
P4	O9	1.591340
P4	O8	1.587633
P5	O10	1.591247
P5	O11	1.591715
P5	O7	1.617879
O6	C14	1.370033
O7	C15	1.379494
O8	C24	1.435921
O9	C25	1.431845
O10	C26	1.432179
O11	C27	1.431878
C12	C18	1.388598
C12	C16	1.392727
C13	C19	1.389742
C13	C17	1.392619
C14	C20	1.388836
C14	C22	1.385717
C15	C21	1.386880
C15	C23	1.383757
C16	C20	1.382705
C16	H28	1.082522
C17	C21	1.383671
C17	H29	1.082481
C18	C22	1.388117
C18	H30	1.082238
C19	C23	1.388169
C19	H31	1.082551
C20	H32	1.082636
C21	H33	1.082172
C22	H34	1.082240
C23	H35	1.082350
C24	H36	1.090061
C24	H38	1.089432
C24	H37	1.086910
C25	H40	1.090476
C25	H39	1.086933
C25	H41	1.090616
C26	H43	1.090225
C26	H44	1.086942
C26	H42	1.089998
C27	H45	1.086964
C27	H46	1.090162
C27	H47	1.090681

Solvation input


CPCM Dielectric	-0.03271850Eh
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	-2950.73651821	Eh
Nuclear Repulsion	3287.91151783	Eh
Electronic Energy	-6238.64803604	Eh
One Electron Energy	-10607.18077020	Eh
Two Electron Energy	4368.53273416	Eh
Potential Energy	-5893.28255527	Eh
Kinetic Energy	2942.54603706	Eh
Virial Ratio	2.00278347
Dispersion correction	-0.023700784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.83834	-4.99599	1.84235
y	11.63301	-9.67664	1.95636
z	4.87571	-3.67313	1.20258
μ [Debye]			7.48335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73651821	Eh
Final Single Point Energy	-2950.76021899
CPCM Dielectric	-0.0327185	Eh
Nuclear Repulsion	3287.91151783	Eh
Dispersion correction	-0.023700784	Eh

Report data

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