Resmethrin_RR_CONF761_octanol

Title:	Resmethrin_RR_CONF761_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416112
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_CONF761_octanol
O	1.305048	-1.452476	-0.192162
O	1.971525	0.227118	1.125024
O	-2.254910	0.760681	-0.462762
C	4.630516	-0.068021	-0.535341
C	3.828288	1.066066	-1.094540
C	3.167236	-0.278895	-0.891822
C	5.625082	-0.761209	-1.433743
C	5.076684	0.000138	0.903705
C	4.021940	1.568753	-2.477623
C	2.115659	-0.440023	0.129347
C	4.704228	2.669008	-2.806957
C	4.829451	3.107345	-4.234541
C	5.396238	3.546716	-1.810108
C	0.196208	-1.729999	0.657436
C	-0.943267	-0.805832	0.400193
C	-2.191035	-0.799664	1.101890
C	-1.043561	0.160050	-0.541144
C	-2.947065	0.171246	0.534826
C	-4.313796	0.690866	0.820722
C	-5.205576	-0.366725	1.415214
C	-5.650852	-1.426961	0.627202
C	-5.593798	-0.315051	2.748749
C	-6.469724	-2.409808	1.160207
C	-6.414963	-1.299707	3.287179
C	-6.854965	-2.348795	2.494577
H	3.550218	1.814960	-0.358399
H	3.003939	-0.864256	-1.790479
H	6.559648	-0.197503	-1.475757
H	5.263439	-0.873170	-2.455597
H	5.857146	-1.758201	-1.053850
H	6.071192	0.448980	0.953922
H	5.146498	-0.996781	1.344402
H	4.418858	0.599448	1.529373
H	3.568508	0.987703	-3.275914
H	4.431334	4.116252	-4.373239
H	5.877722	3.145645	-4.543097
H	4.302081	2.441942	-4.918335
H	6.457335	3.641050	-2.055959
H	4.986266	4.560156	-1.830724
H	5.327564	3.178626	-0.787536
H	0.490046	-1.708910	1.709335
H	-0.088725	-2.757024	0.424787
H	-2.477057	-1.440195	1.921815
H	-0.378341	0.522840	-1.309375
H	-4.752457	1.067771	-0.107312
H	-4.253026	1.547793	1.498591
H	-5.353127	-1.482127	-0.413827
H	-5.254508	0.502657	3.374026
H	-6.810365	-3.224590	0.533711
H	-6.711469	-1.243214	4.326963
H	-7.496498	-3.115009	2.910948

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	C14	1.424206
O1	C10	1.336233
O2	C10	1.207156
O3	C17	1.354351
O3	C18	1.349701
C4	C8	1.508166
C4	C7	1.508906
C4	C6	1.520768
C4	C5	1.497473
C5	H26	1.086310
C5	C9	1.484289
C5	C6	1.512285
C6	H27	1.084849
C6	C10	1.474640
C7	H28	1.092219
C7	H30	1.091863
C7	H29	1.089728
C8	H31	1.092258
C8	H32	1.092216
C8	H33	1.087827
C9	H34	1.086503
C9	C11	1.335866
C11	C12	1.498605
C11	C13	1.497651
C12	H36	1.093410
C12	H37	1.090163
C12	H35	1.093448
C13	H38	1.093283
C13	H39	1.093418
C13	H40	1.088972
C14	H42	1.090914
C14	H41	1.092372
C14	C15	1.489517
C15	C17	1.352443
C15	C16	1.431552
C16	C18	1.354920
C16	H43	1.079058
C17	H44	1.079033
C18	C19	1.489864
C19	C20	1.505719
C19	H46	1.094314
C19	H45	1.093493
C20	C22	1.389857
C20	C21	1.394035
C21	C23	1.385869
C21	H47	1.084170
C22	H48	1.083852
C22	C24	1.390599
C23	C25	1.390207
C23	H49	1.082776
C24	H50	1.082709
C24	C25	1.386508
C25	H51	1.082596

Solvation input


CPCM Dielectric	-0.02575865Eh
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	-1079.75240998	Eh
Nuclear Repulsion	2023.67936003	Eh
Electronic Energy	-3103.43177001	Eh
One Electron Energy	-5486.45729519	Eh
Two Electron Energy	2383.02552518	Eh
Potential Energy	-2154.60066599	Eh
Kinetic Energy	1074.84825601	Eh
Virial Ratio	2.00456265
Dispersion correction	-0.022264271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.80037	-29.50468	0.29569
y	8.30592	-8.79825	-0.49233
z	-9.77672	9.22065	-0.55608
μ [Debye]			2.03193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75240998	Eh
Final Single Point Energy	-1079.77467425
CPCM Dielectric	-0.02575865	Eh
Nuclear Repulsion	2023.67936003	Eh
Dispersion correction	-0.022264271	Eh

Report data

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