Phenothrin_RR_CONF376_octanol

Title:	Phenothrin_RR_CONF376_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417385
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF376_octanol
O	-0.260869	-0.549257	1.595360
O	-0.600731	-2.643898	0.890509
O	4.036607	1.648150	-0.799889
C	-2.563581	-1.157432	-1.067326
C	-3.333892	-1.868108	0.004666
C	-2.200664	-0.937575	0.391912
C	-3.178237	0.023313	-1.778244
C	-1.669028	-1.975028	-1.966391
C	-4.720390	-1.505432	0.356029
C	-0.960327	-1.492411	0.965635
C	-5.731899	-2.345951	0.599270
C	-7.096101	-1.821369	0.934784
C	-5.636457	-3.841371	0.564469
C	1.024008	-0.900093	2.131829
C	2.081481	-0.843769	1.066278
C	2.541528	0.399084	0.637102
C	2.591335	-2.004080	0.496530
C	3.498930	0.472841	-0.365171
C	3.555392	-1.917945	-0.498887
C	4.006697	-0.686050	-0.940739
C	3.335372	2.819897	-0.699249
C	2.044832	2.943568	-1.199262
C	3.985978	3.907396	-0.136834
C	1.404892	4.171514	-1.121729
C	3.338442	5.133654	-0.077014
C	2.045554	5.269349	-0.561951
H	-3.085844	-2.919701	0.095237
H	-2.486102	0.031398	0.786880
H	-3.851979	-0.313606	-2.568787
H	-2.400859	0.631304	-2.245091
H	-3.746074	0.674965	-1.115454
H	-1.311944	-2.891637	-1.502282
H	-0.798750	-1.397501	-2.286658
H	-2.219967	-2.260718	-2.865058
H	-4.930831	-0.441652	0.419304
H	-7.841932	-2.182005	0.221168
H	-7.132403	-0.731968	0.934982
H	-7.421465	-2.168480	1.919425
H	-6.322760	-4.252451	-0.180535
H	-5.936716	-4.269325	1.524746
H	-4.641756	-4.217785	0.334960
H	0.992015	-1.878999	2.611117
H	1.212395	-0.154165	2.902918
H	2.157079	1.299418	1.101870
H	2.243906	-2.972774	0.830522
H	3.954690	-2.820339	-0.943181
H	4.755898	-0.617804	-1.719723
H	1.543122	2.095204	-1.648063
H	4.993498	3.795777	0.243910
H	0.399456	4.269423	-1.510277
H	3.848530	5.983450	0.357742
H	1.541105	6.225115	-0.509537

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.435895
O1	C10	1.332417
O2	C10	1.208667
O3	C21	1.369252
O3	C18	1.363608
C4	C7	1.509094
C4	C6	1.519678
C4	C5	1.499202
C4	C8	1.508975
C5	H27	1.084241
C5	C9	1.475590
C5	C6	1.516594
C6	H28	1.084612
C6	C10	1.474936
C7	H31	1.089211
C7	H29	1.091971
C7	H30	1.091749
C8	H34	1.092133
C8	H32	1.087694
C8	H33	1.092471
C9	H35	1.086240
C9	C11	1.337456
C11	C12	1.499601
C11	C13	1.498867
C12	H37	1.090006
C12	H36	1.093421
C12	H38	1.093556
C13	H41	1.088022
C13	H40	1.093358
C13	H39	1.093174
C14	H43	1.089255
C14	H42	1.090412
C14	C15	1.502272
C15	C16	1.393025
C15	C17	1.389563
C16	H44	1.083703
C16	C18	1.388024
C17	C19	1.388409
C17	H45	1.081955
C18	C20	1.390012
C19	H46	1.082197
C19	C20	1.384368
C20	H47	1.082948
C21	C22	1.389533
C21	C23	1.386453
C22	C24	1.386862
C22	H48	1.082985
C23	H49	1.082830
C23	C25	1.388017
C24	C26	1.388899
C24	H50	1.082339
C25	C26	1.387493
C25	H51	1.082292
C26	H52	1.081991

Solvation input


CPCM Dielectric	-0.02454702Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.87062545	Eh
Nuclear Repulsion	2206.67944010	Eh
Electronic Energy	-3324.55006555	Eh
One Electron Energy	-5902.89910546	Eh
Two Electron Energy	2578.34903991	Eh
Potential Energy	-2230.67997936	Eh
Kinetic Energy	1112.80935391	Eh
Virial Ratio	2.00454819
Dispersion correction	-0.023268252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.79206	33.03643	-0.75563
y	-9.81122	10.72601	0.91479
z	-4.13399	4.18551	0.05153
μ [Debye]			3.01872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87062545	Eh
Final Single Point Energy	-1117.8938937
CPCM Dielectric	-0.02454702	Eh
Nuclear Repulsion	2206.6794401	Eh
Dispersion correction	-0.023268252	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License