Resmethrin_RR_CONF422_water

Title:	Resmethrin_RR_CONF422_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463198
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_RR_CONF422_water
O	1.712088	-2.263665	-0.188774
O	0.904064	-1.018706	-1.862129
O	-2.772667	-2.520684	-0.102974
C	2.147343	1.237656	0.011409
C	2.928145	1.075032	-1.257586
C	2.613037	-0.143995	-0.429531
C	2.845110	1.803338	1.222835
C	0.693386	1.628037	-0.070141
C	4.334635	1.534520	-1.376042
C	1.655919	-1.151879	-0.922726
C	4.712430	2.696065	-1.916706
C	6.156711	3.084923	-1.998815
C	3.751454	3.702157	-2.471083
C	0.781373	-3.317798	-0.480130
C	-0.595520	-2.954653	-0.057066
C	-1.013610	-2.526579	1.244777
C	-1.704588	-2.925186	-0.828862
C	-2.339310	-2.270757	1.161010
C	-3.320444	-1.709692	2.120012
C	-3.761924	-0.307341	1.760960
C	-5.065529	0.107348	2.015770
C	-2.870023	0.604061	1.201629
C	-5.467513	1.404490	1.723598
C	-3.268441	1.899359	0.905067
C	-4.570581	2.305562	1.166001
H	2.329160	1.171003	-2.158631
H	3.425414	-0.549974	0.164160
H	2.330327	1.504055	2.137712
H	2.845434	2.894900	1.185829
H	3.881102	1.475105	1.302168
H	0.200099	1.274449	-0.973040
H	0.606974	2.716310	-0.056341
H	0.141609	1.246854	0.791261
H	5.102474	0.874539	-0.982639
H	6.813458	2.321828	-1.581696
H	6.458535	3.261547	-3.034381
H	6.340000	4.019213	-1.461911
H	2.708915	3.403439	-2.374928
H	3.869392	4.662075	-1.961893
H	3.952293	3.890374	-3.528811
H	1.156590	-4.167760	0.088425
H	0.812568	-3.583691	-1.538090
H	-0.399756	-2.409183	2.124159
H	-1.879948	-3.160358	-1.867132
H	-2.852441	-1.705379	3.107377
H	-4.196908	-2.357865	2.200507
H	-5.774547	-0.590618	2.445241
H	-1.851454	0.301172	0.990628
H	-6.485654	1.709480	1.928317
H	-2.558096	2.590224	0.467945
H	-4.884708	3.314679	0.933243

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	1.436076
O1	C10	1.333382
O2	C10	1.210578
O3	C17	1.353266
O3	C18	1.359381
C4	C6	1.523239
C4	C5	1.498815
C4	C7	1.508121
C4	C8	1.507660
C5	C6	1.506982
C5	H26	1.086221
C5	C9	1.484377
C6	H27	1.085009
C6	C10	1.474838
C7	H28	1.091591
C7	H29	1.092189
C7	H30	1.089638
C8	H31	1.087926
C8	H32	1.091786
C8	H33	1.091683
C9	C11	1.335752
C9	H34	1.086240
C11	C12	1.497965
C11	C13	1.497675
C12	H36	1.093019
C12	H37	1.093050
C12	H35	1.089779
C13	H40	1.092955
C13	H39	1.092990
C13	H38	1.088745
C14	H42	1.091307
C14	H41	1.089256
C14	C15	1.485494
C15	C17	1.351506
C15	C16	1.432774
C16	C18	1.352754
C16	H43	1.078847
C17	H44	1.078917
C18	C19	1.482263
C19	C20	1.513410
C19	H45	1.092673
C19	H46	1.093068
C20	C21	1.391503
C20	C22	1.392477
C21	C23	1.389076
C21	H47	1.083655
C22	H48	1.083396
C22	C24	1.387257
C23	C25	1.388284
C23	H49	1.082377
C24	H50	1.083033
C24	C25	1.388761
C25	H51	1.082206

Solvation input


CPCM Dielectric	-0.03172105Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73992432	Eh
Nuclear Repulsion	2126.82508169	Eh
Electronic Energy	-3206.56500601	Eh
One Electron Energy	-5693.10807777	Eh
Two Electron Energy	2486.54307176	Eh
Potential Energy	-2154.60176889	Eh
Kinetic Energy	1074.86184457	Eh
Virial Ratio	2.00453833
Dispersion correction	-0.024787974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.47345	-19.78822	0.68523
y	22.47135	-22.30614	0.16522
z	-1.33650	2.52221	1.18571
μ [Debye]			3.50615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73992432	Eh
Final Single Point Energy	-1079.7647123
CPCM Dielectric	-0.03172105	Eh
Nuclear Repulsion	2126.82508169	Eh
Dispersion correction	-0.024787974	Eh

Report data

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