Phenothrin_RS_CONF373_octanol

Title:	Phenothrin_RS_CONF373_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405976
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_CONF373_octanol
O	-1.899411	1.755500	-1.107541
O	-1.512432	1.246584	1.029828
O	2.694917	-0.068382	-1.977731
C	-2.226337	-1.635742	-0.046394
C	-3.404201	-1.129713	0.709446
C	-2.774063	-0.248851	-0.363725
C	-2.473500	-2.676636	-1.112104
C	-0.885914	-1.792969	0.627802
C	-3.364536	-0.800011	2.153968
C	-2.010865	0.963529	-0.032565
C	-4.227215	0.035168	2.736625
C	-4.191342	0.304078	4.207896
C	-5.270405	0.766833	1.938721
C	-1.042243	2.887316	-0.988704
C	0.401004	2.497077	-0.820023
C	0.909026	1.368052	-1.455811
C	1.241607	3.272390	-0.032017
C	2.241875	1.027931	-1.295042
C	2.580103	2.930108	0.107369
C	3.092963	1.806078	-0.519635
C	3.404747	-1.036863	-1.328017
C	4.303164	-1.767375	-2.095395
C	3.218688	-1.335904	0.017363
C	5.017432	-2.802853	-1.511789
C	3.949377	-2.369130	0.588741
C	4.849911	-3.106556	-0.167158
H	-4.361144	-1.525319	0.374820
H	-3.321552	-0.181065	-1.296876
H	-2.453447	-3.679691	-0.679641
H	-1.706037	-2.635085	-1.887782
H	-3.442971	-2.545364	-1.595105
H	-0.078898	-1.707444	-0.104273
H	-0.813675	-2.788468	1.074182
H	-0.694627	-1.069362	1.417335
H	-2.614410	-1.294747	2.763574
H	-3.415139	-0.271503	4.712844
H	-5.148997	0.063759	4.678037
H	-4.008715	1.363520	4.407731
H	-5.981736	0.081050	1.470996
H	-4.822685	1.351764	1.131327
H	-5.845991	1.454289	2.558869
H	-1.362952	3.539094	-0.171918
H	-1.182870	3.438434	-1.920566
H	0.277941	0.740576	-2.074445
H	0.850570	4.142539	0.481083
H	3.231232	3.540738	0.719788
H	4.136752	1.541700	-0.403853
H	4.437118	-1.527082	-3.142873
H	2.511322	-0.781933	0.621805
H	5.715740	-3.369676	-2.114096
H	3.803801	-2.598881	1.636791
H	5.414643	-3.910612	0.286046

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	C10	1.339856
O1	C14	1.424734
O2	C10	1.207160
O3	C21	1.365263
O3	C18	1.368654
C4	C8	1.508640
C4	C5	1.488195
C4	C7	1.510062
C4	C6	1.524523
C5	C9	1.482201
C5	H27	1.088218
C5	C6	1.524693
C6	H28	1.084025
C6	C10	1.470375
C7	H30	1.091972
C7	H29	1.092495
C7	H31	1.091053
C8	H34	1.087916
C8	H33	1.093385
C8	H32	1.092942
C9	H35	1.085851
C9	C11	1.334627
C11	C13	1.503406
C11	C12	1.496074
C12	H37	1.093567
C12	H38	1.093483
C12	H36	1.090301
C13	H40	1.092924
C13	H41	1.090174
C13	H39	1.093187
C14	H42	1.093073
C14	H43	1.091730
C14	C15	1.504560
C15	C16	1.391765
C15	C17	1.388768
C16	C18	1.384924
C16	H44	1.083837
C17	H45	1.083209
C17	C19	1.388581
C18	C20	1.389647
C19	H46	1.082541
C19	C20	1.385497
C20	H47	1.082957
C21	C23	1.390716
C21	C22	1.389126
C22	H48	1.083003
C22	C24	1.386719
C23	C25	1.388501
C23	H49	1.082867
C24	C26	1.388644
C24	H50	1.082449
C25	H51	1.082768
C25	C26	1.387855
C26	H52	1.082045

Solvation input


CPCM Dielectric	-0.02655267Eh
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	-1117.86474042	Eh
Nuclear Repulsion	2291.59461973	Eh
Electronic Energy	-3409.45936015	Eh
One Electron Energy	-6073.36929109	Eh
Two Electron Energy	2663.90993094	Eh
Potential Energy	-2230.66423696	Eh
Kinetic Energy	1112.79949654	Eh
Virial Ratio	2.00455180
Dispersion correction	-0.026337408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.12619	19.76819	-0.35800
y	-8.33632	8.24808	-0.08824
z	12.39128	-12.64081	-0.24952
μ [Debye]			1.13164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86474042	Eh
Final Single Point Energy	-1117.89107783
CPCM Dielectric	-0.02655267	Eh
Nuclear Repulsion	2291.59461973	Eh
Dispersion correction	-0.026337408	Eh

Report data

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