Phenothrin_RS_CONF691_octanol

Title:	Phenothrin_RS_CONF691_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410061
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_RS_CONF691_octanol
O	-2.120486	1.259855	-0.405995
O	-3.873085	2.516242	0.144420
O	2.312060	-0.815592	-0.720515
C	-4.106873	-1.060839	-0.669713
C	-3.528814	-1.143507	0.700824
C	-4.130459	0.176361	0.214601
C	-5.457165	-1.702286	-0.890709
C	-3.221471	-1.141287	-1.889239
C	-2.083112	-1.362183	0.955644
C	-3.377158	1.422345	-0.014690
C	-1.454622	-1.058188	2.094080
C	-0.010290	-1.395337	2.304247
C	-2.127200	-0.369592	3.240857
C	-1.338209	2.424951	-0.643021
C	0.054529	2.010804	-1.022730
C	0.573844	0.766662	-0.685312
C	0.866033	2.931109	-1.679514
C	1.882453	0.449923	-1.018246
C	2.176134	2.605752	-1.996093
C	2.697265	1.361244	-1.674707
C	3.521379	-0.995442	-0.109106
C	4.244313	-2.127135	-0.462059
C	3.998173	-0.126117	0.864971
C	5.453702	-2.388600	0.164910
C	5.214079	-0.396412	1.476329
C	5.947793	-1.523427	1.131420
H	-4.176212	-1.614444	1.436433
H	-5.104016	0.403210	0.633889
H	-5.985958	-1.230685	-1.721618
H	-6.094231	-1.630436	-0.008153
H	-5.342396	-2.761754	-1.129966
H	-2.212431	-0.767801	-1.738891
H	-3.660747	-0.583844	-2.718944
H	-3.136117	-2.182655	-2.207052
H	-1.516649	-1.858155	0.172310
H	0.584747	-0.494347	2.478265
H	0.419147	-1.924505	1.453310
H	0.119348	-2.024261	3.189527
H	-3.100560	0.042235	2.981176
H	-1.508854	0.447896	3.617459
H	-2.270113	-1.057542	4.077819
H	-1.307372	3.044838	0.257852
H	-1.782834	3.027195	-1.439239
H	-0.026774	0.032010	-0.165732
H	0.473211	3.904338	-1.948414
H	2.798534	3.324765	-2.512721
H	3.715831	1.107817	-1.940980
H	3.859840	-2.797362	-1.220860
H	3.431939	0.750888	1.152940
H	6.015408	-3.271022	-0.113645
H	5.585284	0.281272	2.234377
H	6.894718	-1.726778	1.613830

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	1.423231
O1	C10	1.326178
O2	C10	1.211557
O3	C21	1.366975
O3	C18	1.369209
C4	C8	1.509189
C4	C7	1.511153
C4	C5	1.489751
C4	C6	1.520931
C5	C9	1.484186
C5	H27	1.087210
C5	C6	1.529850
C6	H28	1.084009
C6	C10	1.473945
C7	H30	1.090835
C7	H29	1.091989
C7	H31	1.092194
C8	H32	1.086397
C8	H34	1.092125
C8	H33	1.091841
C9	C11	1.335458
C9	H35	1.086499
C11	C13	1.497205
C11	C12	1.497977
C12	H37	1.090197
C12	H38	1.093651
C12	H36	1.093679
C13	H40	1.092002
C13	H39	1.088331
C13	H41	1.092797
C14	H43	1.092864
C14	H42	1.093976
C14	C15	1.501804
C15	C16	1.389758
C15	C17	1.391713
C16	H44	1.081859
C16	C18	1.386949
C17	H45	1.083416
C17	C19	1.386522
C18	C20	1.387575
C19	C20	1.386963
C19	H46	1.082250
C20	H47	1.082868
C21	C22	1.388502
C21	C23	1.389922
C22	C24	1.387111
C22	H48	1.082960
C23	C25	1.387532
C23	H49	1.082906
C24	C26	1.388089
C24	H50	1.082486
C25	H51	1.082444
C25	C26	1.388330
C26	H52	1.082006

Solvation input


CPCM Dielectric	-0.02490331Eh
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	-1117.86398626	Eh
Nuclear Repulsion	2297.88844603	Eh
Electronic Energy	-3415.75243229	Eh
One Electron Energy	-6084.94061909	Eh
Two Electron Energy	2669.18818680	Eh
Potential Energy	-2230.66968302	Eh
Kinetic Energy	1112.80569675	Eh
Virial Ratio	2.00454553
Dispersion correction	-0.027520741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.36680	13.33403	0.96724
y	-9.34316	8.76102	-0.58214
z	6.33527	-6.25457	0.08070
μ [Debye]			2.87678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86398626	Eh
Final Single Point Energy	-1117.891507
CPCM Dielectric	-0.02490331	Eh
Nuclear Repulsion	2297.88844603	Eh
Dispersion correction	-0.027520741	Eh

Report data

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