Resmethrin_RS_CONF591_octanol

Title:	Resmethrin_RS_CONF591_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463399
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF591_octanol
O	1.850524	1.938590	-0.306138
O	1.047098	0.110951	-1.313636
O	-2.034930	3.554849	1.036015
C	2.287526	-1.252239	1.243384
C	3.199447	-1.505643	0.093393
C	2.733461	-0.080297	0.377303
C	0.855615	-1.726340	1.212528
C	2.886718	-1.282900	2.629423
C	2.795536	-2.274446	-1.107279
C	1.791983	0.620967	-0.510035
C	3.443160	-2.217202	-2.272989
C	3.047581	-3.074335	-3.434338
C	4.608459	-1.291887	-2.486183
C	0.906272	2.777465	-0.990407
C	-0.394055	2.824728	-0.268900
C	-1.408973	1.813881	-0.180268
C	-0.836499	3.852198	0.492406
C	-2.375840	2.310005	0.626494
C	-3.672641	1.763541	1.112302
C	-3.744489	0.272378	0.920423
C	-4.537222	-0.286485	-0.075154
C	-2.987372	-0.573487	1.729456
C	-4.580856	-1.664112	-0.257107
C	-3.024503	-1.947418	1.548054
C	-3.824559	-2.497565	0.553017
H	4.245009	-1.633081	0.365841
H	3.467954	0.568234	0.840866
H	0.796975	-2.744805	1.603176
H	0.235415	-1.095407	1.852324
H	0.407259	-1.732035	0.222598
H	3.921137	-0.936561	2.633917
H	2.320845	-0.651056	3.316964
H	2.876472	-2.299571	3.028404
H	1.955858	-2.955621	-1.008431
H	2.746446	-2.462396	-4.289059
H	2.220360	-3.741363	-3.190324
H	3.885722	-3.687997	-3.775914
H	5.506529	-1.648692	-1.974070
H	4.407028	-0.287442	-2.107837
H	4.860707	-1.200633	-3.543218
H	0.786124	2.453700	-2.025162
H	1.366078	3.764984	-1.002627
H	-1.414711	0.846549	-0.653906
H	-0.419323	4.818644	0.731594
H	-4.503663	2.248116	0.590689
H	-3.791867	2.010263	2.171691
H	-5.128686	0.358646	-0.714353
H	-2.364173	-0.151832	2.509959
H	-5.206367	-2.083701	-1.034934
H	-2.432249	-2.590771	2.186796
H	-3.856423	-3.570378	0.411569

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	1.334590
O1	C14	1.436505
O2	C10	1.208613
O3	C18	1.354091
O3	C17	1.349135
C4	C7	1.508673
C4	C8	1.510323
C4	C6	1.523943
C4	C5	1.489393
C5	H26	1.087965
C5	C9	1.481828
C5	C6	1.526224
C6	H27	1.083957
C6	C10	1.471571
C7	H30	1.086746
C7	H29	1.091817
C7	H28	1.092390
C8	H31	1.090868
C8	H32	1.091857
C8	H33	1.092205
C9	H34	1.085739
C9	C11	1.334756
C11	C13	1.503190
C11	C12	1.496627
C12	H35	1.093481
C12	H36	1.090304
C12	H37	1.093497
C13	H38	1.093663
C13	H39	1.092076
C13	H40	1.090541
C14	H42	1.089387
C14	C15	1.487836
C14	H41	1.090861
C15	C17	1.353159
C15	C16	1.435174
C16	H43	1.077078
C16	C18	1.353453
C17	H44	1.079474
C18	C19	1.488733
C19	C20	1.505173
C19	H45	1.094299
C19	H46	1.094254
C20	C21	1.389938
C20	C22	1.394004
C21	C23	1.390276
C21	H47	1.083789
C22	C24	1.386352
C22	H48	1.084138
C23	H49	1.082744
C23	C25	1.386697
C24	H50	1.082894
C24	C25	1.390270
C25	H51	1.082567

Solvation input


CPCM Dielectric	-0.02572883Eh
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	-1079.74901831	Eh
Nuclear Repulsion	2174.15550772	Eh
Electronic Energy	-3253.90452603	Eh
One Electron Energy	-5788.17405867	Eh
Two Electron Energy	2534.26953264	Eh
Potential Energy	-2154.60367353	Eh
Kinetic Energy	1074.85465522	Eh
Virial Ratio	2.00455351
Dispersion correction	-0.025442207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.08674	-15.58788	0.49886
y	-17.60106	17.85663	0.25556
z	-2.63231	3.20561	0.57330
μ [Debye]			2.03795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74901831	Eh
Final Single Point Energy	-1079.77446052
CPCM Dielectric	-0.02572883	Eh
Nuclear Repulsion	2174.15550772	Eh
Dispersion correction	-0.025442207	Eh

Report data

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