Resmethrin_RR_CONF9_octanol

Title:	Resmethrin_RR_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409272
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF9_octanol
O	1.751525	-2.135638	-1.081970
O	2.506262	-1.877167	1.006212
O	-1.861756	-2.006806	1.339027
C	4.153278	0.527813	-0.141611
C	2.822875	1.019926	0.304976
C	2.905114	-0.180727	-0.636002
C	4.895362	1.307828	-1.201302
C	5.072601	-0.126912	0.860162
C	2.196747	2.278448	-0.165926
C	2.404986	-1.468325	-0.127909
C	0.875314	2.419525	-0.304172
C	0.260053	3.711486	-0.742366
C	-0.072872	1.285163	-0.025339
C	0.933783	-3.245307	-0.673951
C	-0.346613	-2.750687	-0.099058
C	-1.508630	-2.321503	-0.820233
C	-0.625402	-2.526450	1.207065
C	-2.398329	-1.883692	0.101551
C	-3.758245	-1.289567	-0.000530
C	-3.736359	0.215890	0.129287
C	-3.817518	1.020866	-1.003215
C	-3.598537	0.824668	1.374703
C	-3.760580	2.404260	-0.897446
C	-3.535017	2.206759	1.483041
C	-3.615433	3.001897	0.346931
H	2.560008	0.734707	1.321911
H	2.645485	0.020941	-1.668979
H	5.606941	0.665032	-1.723094
H	5.461355	2.126163	-0.750870
H	4.230431	1.738109	-1.950887
H	4.541782	-0.591661	1.687361
H	5.744870	0.622746	1.282905
H	5.692261	-0.890121	0.385088
H	2.847733	3.122671	-0.375005
H	1.007233	4.481806	-0.934606
H	-0.329702	3.575069	-1.652867
H	-0.431132	4.092514	0.014687
H	-0.055237	0.986478	1.025759
H	-1.099206	1.553989	-0.271245
H	0.177487	0.396685	-0.608686
H	1.469328	-3.890504	0.022910
H	0.757904	-3.811735	-1.587064
H	-1.656169	-2.343778	-1.889106
H	-0.069573	-2.694241	2.116173
H	-4.408953	-1.723492	0.763513
H	-4.177417	-1.570278	-0.967438
H	-3.926380	0.561671	-1.979062
H	-3.542902	0.216128	2.269731
H	-3.828486	3.014876	-1.789010
H	-3.425397	2.664450	2.458168
H	-3.568517	4.080131	0.432035

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	1.335122
O1	C14	1.437549
O2	C10	1.209810
O3	C17	1.347596
O3	C18	1.354406
C4	C5	1.487141
C4	C7	1.510648
C4	C6	1.518013
C4	C8	1.509095
C5	H26	1.088396
C5	C9	1.482452
C5	C6	1.527668
C6	C10	1.471800
C6	H27	1.084029
C7	H29	1.092204
C7	H28	1.091695
C7	H30	1.090483
C8	H31	1.087207
C8	H33	1.091862
C8	H32	1.092083
C9	H34	1.086374
C9	C11	1.336114
C11	C12	1.496571
C11	C13	1.504520
C12	H35	1.090242
C12	H37	1.093640
C12	H36	1.093358
C13	H38	1.092854
C13	H39	1.089082
C13	H40	1.091955
C14	H42	1.088829
C14	H41	1.090277
C14	C15	1.488141
C15	C16	1.433379
C15	C17	1.354239
C16	H43	1.079237
C16	C18	1.353857
C17	H44	1.078692
C18	C19	1.487540
C19	C20	1.511202
C19	H46	1.090603
C19	H45	1.093377
C20	C22	1.393078
C20	C21	1.391810
C21	H47	1.083969
C21	C23	1.388599
C22	C24	1.387785
C22	H48	1.083740
C23	H49	1.082751
C23	C25	1.388060
C24	H50	1.082760
C24	C25	1.389049
C25	H51	1.082604

Solvation input


CPCM Dielectric	-0.02280901Eh
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	-1079.75070835	Eh
Nuclear Repulsion	2219.34193201	Eh
Electronic Energy	-3299.09264035	Eh
One Electron Energy	-5878.13748034	Eh
Two Electron Energy	2579.04483999	Eh
Potential Energy	-2154.61005630	Eh
Kinetic Energy	1074.85934795	Eh
Virial Ratio	2.00455070
Dispersion correction	-0.028753074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.53467	-12.16175	-0.62707
y	16.11867	-15.73160	0.38708
z	-4.32597	3.27240	-1.05357
μ [Debye]			3.26803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75070835	Eh
Final Single Point Energy	-1079.77946142
CPCM Dielectric	-0.02280901	Eh
Nuclear Repulsion	2219.34193201	Eh
Dispersion correction	-0.028753074	Eh

Report data

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