Resmethrin_RR_CONF371_octanol

Title:	Resmethrin_RR_CONF371_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445354
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_CONF371_octanol
O	1.776886	-1.971048	-0.304613
O	2.085575	-0.605148	1.438681
O	-2.563473	-1.341134	-0.924162
C	4.737611	0.201333	-0.002483
C	3.661027	1.131110	-0.438641
C	3.431402	-0.372367	-0.527141
C	5.928277	-0.008719	-0.907760
C	5.094039	0.123023	1.461891
C	3.745092	1.941862	-1.680045
C	2.389521	-0.968865	0.325540
C	2.700945	2.269394	-2.446017
C	2.867118	3.109749	-3.674428
C	1.299855	1.821521	-2.162619
C	0.639010	-2.581661	0.324541
C	-0.609426	-1.839345	0.003304
C	-1.031020	-0.546559	0.460923
C	-1.583674	-2.262658	-0.835612
C	-2.219677	-0.295506	-0.136145
C	-3.179360	0.836017	-0.036453
C	-4.296485	0.548077	0.939058
C	-5.393128	-0.223336	0.562081
C	-4.229509	1.023843	2.245138
C	-6.399364	-0.514212	1.472873
C	-5.236597	0.738169	3.157020
C	-6.324783	-0.033747	2.773767
H	3.116080	1.596457	0.379762
H	3.487432	-0.794671	-1.523862
H	6.408427	-0.965507	-0.693186
H	6.673648	0.774351	-0.752821
H	5.659669	-0.006798	-1.964422
H	5.432618	-0.879057	1.732969
H	4.271204	0.390525	2.119996
H	5.915085	0.811963	1.671531
H	4.728900	2.307039	-1.962264
H	3.909022	3.374087	-3.855316
H	2.492517	2.588450	-4.559568
H	2.292746	4.036783	-3.597125
H	0.609076	2.668070	-2.188955
H	0.955701	1.121423	-2.929309
H	1.187532	1.333289	-1.195951
H	0.796403	-2.666796	1.400376
H	0.593678	-3.589579	-0.086062
H	-0.521294	0.107960	1.149320
H	-1.704313	-3.162568	-1.419194
H	-3.590385	1.061075	-1.024062
H	-2.627037	1.720170	0.284458
H	-5.465206	-0.597427	-0.452619
H	-3.382634	1.626831	2.552128
H	-7.245814	-1.114963	1.164586
H	-5.171108	1.121271	4.167659
H	-7.111455	-0.256883	3.483147

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	1.332961
O1	C14	1.436470
O2	C10	1.209858
O3	C18	1.353700
O3	C17	1.347981
C4	C8	1.509160
C4	C6	1.520059
C4	C7	1.510408
C4	C5	1.487868
C5	C9	1.485082
C5	H26	1.087795
C5	C6	1.523484
C6	H27	1.083943
C6	C10	1.472546
C7	H29	1.092146
C7	H30	1.090270
C7	H28	1.091801
C8	H32	1.087068
C8	H31	1.091917
C8	H33	1.092110
C9	H34	1.086683
C9	C11	1.335752
C11	C12	1.497599
C11	C13	1.497985
C12	H35	1.090027
C12	H36	1.093413
C12	H37	1.093284
C13	H39	1.093797
C13	H40	1.088776
C13	H38	1.092938
C14	C15	1.487555
C14	H41	1.090615
C14	H42	1.089288
C15	C16	1.434731
C15	C17	1.353563
C16	C18	1.353670
C16	H43	1.078010
C17	H44	1.079333
C18	C19	1.487035
C19	H46	1.090766
C19	C20	1.510794
C19	H45	1.093144
C20	C21	1.392773
C20	C22	1.391648
C21	C23	1.388042
C21	H47	1.083861
C22	H48	1.083990
C22	C24	1.388296
C23	H49	1.082784
C23	C25	1.388789
C24	H50	1.082796
C24	C25	1.388123
C25	H51	1.082526

Solvation input


CPCM Dielectric	-0.02381932Eh
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	-1079.75240421	Eh
Nuclear Repulsion	2096.79061625	Eh
Electronic Energy	-3176.54302046	Eh
One Electron Energy	-5632.79952848	Eh
Two Electron Energy	2456.25650802	Eh
Potential Energy	-2154.61187151	Eh
Kinetic Energy	1074.85946730	Eh
Virial Ratio	2.00455216
Dispersion correction	-0.023707824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.78366	-20.65923	0.12443
y	11.82287	-11.79480	0.02807
z	-8.01014	7.07197	-0.93817
μ [Debye]			2.40658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75240421	Eh
Final Single Point Energy	-1079.77611203
CPCM Dielectric	-0.02381932	Eh
Nuclear Repulsion	2096.79061625	Eh
Dispersion correction	-0.023707824	Eh

Report data

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