Temephos_CONF26_octanol

Title:	Temephos_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392501
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_CONF26_octanol
S	-0.077939	-3.981961	-0.394852
S	-2.812122	1.931456	1.693633
S	2.942084	1.999444	-1.581003
P	-4.454770	1.288020	0.948257
P	4.498784	1.274586	-0.732296
O	-4.572263	-0.313376	0.750563
O	4.573461	-0.336594	-0.625927
O	-4.852511	1.781207	-0.511080
O	-5.792091	1.584685	1.757733
O	5.911823	1.591470	-1.394052
O	4.763758	1.674090	0.785670
C	-1.408214	-2.858367	-0.061611
C	1.290533	-2.855097	-0.450570
C	-3.507418	-1.134234	0.465545
C	3.468144	-1.151018	-0.552432
C	-1.672419	-1.794374	-0.919883
C	1.493063	-1.916577	0.558221
C	-2.217994	-3.064928	1.047757
C	2.199742	-2.946463	-1.497448
C	-2.715876	-0.925259	-0.656107
C	2.574643	-1.055309	0.505331
C	-3.272086	-2.202434	1.313482
C	3.293285	-2.094150	-1.549295
C	-4.752855	3.158852	-0.886799
C	-5.863120	1.370920	3.170623
C	6.098244	1.494454	-2.809671
C	4.674295	3.040316	1.207457
H	-1.058252	-1.634303	-1.796798
H	0.803541	-1.846341	1.389790
H	-2.020003	-3.887779	1.722246
H	2.050638	-3.668489	-2.289895
H	-2.915197	-0.104607	-1.333108
H	2.725528	-0.329488	1.294394
H	-3.897825	-2.354608	2.183551
H	3.996304	-2.155469	-2.370292
H	-5.485479	3.764099	-0.352266
H	-4.959984	3.205271	-1.953049
H	-3.751404	3.547751	-0.699429
H	-5.116869	1.967000	3.696648
H	-6.856659	1.683138	3.482379
H	-5.726177	0.317246	3.417757
H	5.940593	0.473419	-3.160161
H	5.426431	2.168348	-3.341878
H	7.127325	1.783343	-3.008663
H	5.454232	3.646290	0.745331
H	3.697348	3.462594	0.969931
H	4.812068	3.042575	2.285659

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	1.773596
S1	C12	1.772892
S2	P4	1.915173
S3	P5	1.915473
P4	O9	1.591128
P4	O8	1.590942
P4	O6	1.617825
P5	O11	1.591865
P5	O10	1.592173
P5	O7	1.616413
O6	C14	1.374386
O7	C15	1.374923
O8	C24	1.431433
O9	C25	1.430734
O10	C26	1.431133
O11	C27	1.432648
C12	C16	1.392306
C12	C18	1.388923
C13	C17	1.392658
C13	C19	1.389591
C14	C22	1.383990
C14	C20	1.388637
C15	C21	1.387936
C15	C23	1.383405
C16	H28	1.082499
C16	C20	1.383380
C17	C21	1.383617
C17	H29	1.082534
C18	C22	1.387666
C18	H30	1.082229
C19	C23	1.387430
C19	H31	1.082370
C20	H32	1.082372
C21	H33	1.082683
C22	H34	1.082463
C23	H35	1.082604
C24	H38	1.090529
C24	H36	1.090315
C24	H37	1.087173
C25	H41	1.090898
C25	H40	1.087102
C25	H39	1.090369
C26	H42	1.090967
C26	H44	1.087227
C26	H43	1.090280
C27	H46	1.090487
C27	H45	1.090443
C27	H47	1.086971

Solvation input


CPCM Dielectric	-0.03186967Eh
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	-2950.73655994	Eh
Nuclear Repulsion	3367.52589086	Eh
Electronic Energy	-6318.26245080	Eh
One Electron Energy	-10767.34155916	Eh
Two Electron Energy	4449.07910836	Eh
Potential Energy	-5893.30037387	Eh
Kinetic Energy	2942.56381392	Eh
Virial Ratio	2.00277742
Dispersion correction	-0.023685792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19152	-0.24675	-0.05523
y	9.80767	-8.81535	0.99232
z	0.75096	-0.61968	0.13127
μ [Debye]			2.54811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73655994	Eh
Final Single Point Energy	-2950.76024574
CPCM Dielectric	-0.03186967	Eh
Nuclear Repulsion	3367.52589086	Eh
Dispersion correction	-0.023685792	Eh

Report data

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