Temephos_CONF108_octanol

Title:	Temephos_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392601
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_CONF108_octanol
S	0.003230	-3.382380	-0.303048
S	-5.200203	1.142860	-1.602348
S	4.023135	2.049735	0.785549
P	-5.486888	0.964920	0.283078
P	5.389429	0.974138	-0.018896
O	-4.229109	0.478978	1.173294
O	4.888281	-0.146837	-1.071927
O	-6.589705	-0.074281	0.770742
O	-5.900214	2.281154	1.078370
O	6.488258	1.724157	-0.891277
O	6.298095	0.090319	0.944840
C	-1.233733	-2.184442	0.109681
C	1.445607	-2.380343	-0.516037
C	-3.270200	-0.423190	0.783210
C	3.745583	-0.886758	-0.862264
C	-0.950940	-1.031002	0.835805
C	1.467385	-1.335599	-1.437148
C	-2.547032	-2.451908	-0.260938
C	2.588506	-2.680193	0.214341
C	-1.963271	-0.142668	1.152970
C	2.610926	-0.573779	-1.596488
C	-3.570915	-1.583467	0.087197
C	3.748326	-1.939388	0.036270
C	-7.849776	-0.176199	0.096808
C	-5.271769	3.535380	0.790003
C	6.118421	2.749374	-1.819038
C	6.799082	0.634394	2.172030
H	0.060416	-0.807550	1.149258
H	0.586310	-1.101806	-2.020234
H	-2.786873	-3.341380	-0.830143
H	2.579963	-3.487214	0.935628
H	-1.738388	0.762051	1.703473
H	2.627756	0.248348	-2.300266
H	-4.586802	-1.828946	-0.192677
H	4.639132	-2.185305	0.599001
H	-7.715541	-0.495754	-0.936787
H	-8.391090	0.770293	0.117315
H	-8.426112	-0.926414	0.631976
H	-5.693879	4.259437	1.482015
H	-4.193107	3.484858	0.941782
H	-5.479175	3.851128	-0.232443
H	5.449892	2.364756	-2.590155
H	5.640448	3.585892	-1.309093
H	7.038577	3.091764	-2.285710
H	5.983525	0.885230	2.850240
H	7.416303	-0.138017	2.623234
H	7.410160	1.519838	1.994879

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	C12	1.770728
S1	C13	1.769151
S2	P4	1.915380
S3	P5	1.915933
P4	O8	1.591842
P4	O6	1.615745
P4	O9	1.592419
P5	O11	1.592356
P5	O10	1.590912
P5	O7	1.617593
O6	C14	1.373164
O7	C15	1.377389
O8	C24	1.432604
O9	C25	1.432195
O10	C26	1.431290
O11	C27	1.432830
C12	C16	1.391996
C12	C18	1.390558
C13	C19	1.389093
C13	C17	1.392986
C14	C20	1.386895
C14	C22	1.386040
C15	C21	1.387259
C15	C23	1.383980
C16	H28	1.082139
C16	C20	1.383671
C17	C21	1.383273
C17	H29	1.082101
C18	C22	1.386984
C18	H30	1.082903
C19	C23	1.387690
C19	H31	1.082410
C20	H32	1.082655
C21	H33	1.082349
C22	H34	1.081950
C23	H35	1.081978
C24	H38	1.086918
C24	H36	1.090162
C24	H37	1.090545
C25	H39	1.086884
C25	H40	1.090459
C25	H41	1.090005
C26	H43	1.090075
C26	H44	1.087061
C26	H42	1.090634
C27	H45	1.089964
C27	H47	1.090326
C27	H46	1.086814

Solvation input


CPCM Dielectric	-0.03077386Eh
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	-2950.73657260	Eh
Nuclear Repulsion	3289.21654523	Eh
Electronic Energy	-6239.95311783	Eh
One Electron Energy	-10610.22474583	Eh
Two Electron Energy	4370.27162800	Eh
Potential Energy	-5893.30210958	Eh
Kinetic Energy	2942.56553698	Eh
Virial Ratio	2.00277684
Dispersion correction	-0.023262199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62250	-0.13322	0.48928
y	8.06529	-7.13775	0.92754
z	1.86294	-1.48621	0.37672
μ [Debye]			2.83230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7365726	Eh
Final Single Point Energy	-2950.7598348
CPCM Dielectric	-0.03077386	Eh
Nuclear Repulsion	3289.21654523	Eh
Dispersion correction	-0.023262199	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License