Resmethrin_RR_CONF545_octanol

Title:	Resmethrin_RR_CONF545_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445315
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_CONF545_octanol
O	1.490860	-1.433253	0.279742
O	1.444073	-1.038284	-1.919163
O	-2.784216	-1.786639	-0.605378
C	2.257273	1.857742	-1.045360
C	3.475482	1.117334	-1.478029
C	2.556299	0.488764	-0.449295
C	2.408654	3.013133	-0.086368
C	1.128726	2.050672	-2.027663
C	4.842493	1.565119	-1.104222
C	1.780702	-0.713530	-0.803393
C	5.844626	0.777878	-0.704888
C	7.193505	1.344625	-0.381054
C	5.728619	-0.706708	-0.548808
C	0.711265	-2.627624	0.105293
C	-0.746260	-2.329145	0.082285
C	-1.628003	-2.285482	1.210013
C	-1.512837	-2.017337	-0.989992
C	-2.851796	-1.957107	0.735497
C	-4.166483	-1.742144	1.392359
C	-4.570086	-0.287634	1.410967
C	-4.040653	0.574856	2.367406
C	-5.455839	0.220655	0.467664
C	-4.397476	1.914587	2.387971
C	-5.813585	1.562557	0.483887
C	-5.288027	2.412876	1.445603
H	3.393561	0.666451	-2.464598
H	2.907255	0.509261	0.576031
H	2.632203	3.936373	-0.625432
H	3.203697	2.853866	0.642400
H	1.481159	3.174119	0.466652
H	0.164084	2.105994	-1.518884
H	1.070897	1.262372	-2.774747
H	1.270437	2.993036	-2.561815
H	5.036588	2.630298	-1.201358
H	7.967080	0.906194	-1.017201
H	7.228190	2.426819	-0.507475
H	7.477941	1.116585	0.649860
H	6.472460	-1.214150	-1.169011
H	5.934637	-1.006726	0.482290
H	4.750364	-1.097113	-0.822399
H	0.956847	-3.247208	0.966505
H	1.026883	-3.162916	-0.790215
H	-1.375281	-2.484346	2.239717
H	-1.302856	-1.931304	-2.044398
H	-4.093042	-2.121452	2.412565
H	-4.936133	-2.335275	0.891106
H	-3.347061	0.192796	3.107701
H	-5.877315	-0.437967	-0.282411
H	-3.983213	2.569958	3.143520
H	-6.508648	1.942306	-0.253813
H	-5.571439	3.457148	1.463195

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	1.332363
O1	C14	1.436914
O2	C10	1.209846
O3	C18	1.353356
O3	C17	1.348167
C4	C5	1.489778
C4	C8	1.508562
C4	C7	1.509142
C4	C6	1.522764
C5	C9	1.486258
C5	H26	1.087807
C5	C6	1.516012
C6	H27	1.083920
C6	C10	1.473922
C7	H28	1.092216
C7	H29	1.090212
C7	H30	1.091785
C8	H32	1.087610
C8	H33	1.092451
C8	H31	1.091994
C9	H34	1.087067
C9	C11	1.335472
C11	C13	1.497269
C11	C12	1.498514
C12	H37	1.093476
C12	H36	1.090105
C12	H35	1.093308
C13	H39	1.093443
C13	H40	1.088233
C13	H38	1.093366
C14	C15	1.487951
C14	H42	1.089994
C14	H41	1.088982
C15	C17	1.354490
C15	C16	1.432183
C16	C18	1.353021
C16	H43	1.078752
C17	H44	1.078548
C18	C19	1.485287
C19	C20	1.509583
C19	H45	1.090912
C19	H46	1.093353
C20	C22	1.390229
C20	C21	1.392467
C21	H47	1.084009
C21	C23	1.386587
C22	C24	1.388865
C22	H48	1.083530
C23	C25	1.389039
C23	H49	1.082580
C24	C25	1.387138
C24	H50	1.082369
C25	H51	1.082190

Solvation input


CPCM Dielectric	-0.02397606Eh
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	-1079.75330992	Eh
Nuclear Repulsion	2080.92433760	Eh
Electronic Energy	-3160.67764752	Eh
One Electron Energy	-5601.25292377	Eh
Two Electron Energy	2440.57527625	Eh
Potential Energy	-2154.63205628	Eh
Kinetic Energy	1074.87874636	Eh
Virial Ratio	2.00453499
Dispersion correction	-0.022708623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.51621	-24.15437	0.36184
y	13.04439	-13.03343	0.01096
z	-0.44067	1.64735	1.20668
μ [Debye]			3.20218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75330992	Eh
Final Single Point Energy	-1079.77601854
CPCM Dielectric	-0.02397606	Eh
Nuclear Repulsion	2080.9243376	Eh
Dispersion correction	-0.022708623	Eh

Report data

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