Resmethrin_RR_CONF474_water

Title:	Resmethrin_RR_CONF474_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463210
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_CONF474_water
O	0.902392	-1.203531	-1.599187
O	0.718408	0.979955	-1.145321
O	-1.196224	-1.704630	2.005218
C	3.653429	0.472521	-0.097916
C	3.690082	1.231289	-1.388889
C	2.880122	-0.038404	-1.307137
C	4.855253	-0.346373	0.300920
C	2.928751	1.078587	1.077817
C	4.896660	1.261713	-2.253797
C	1.409143	0.005671	-1.337416
C	5.790245	2.254217	-2.281220
C	6.971157	2.214888	-3.202557
C	5.702076	3.473023	-1.414918
C	-0.516419	-1.351117	-1.584320
C	-1.043150	-1.442492	-0.193789
C	-2.418750	-1.349574	0.193973
C	-0.347810	-1.661808	0.944924
C	-2.453863	-1.518424	1.537828
C	-3.560243	-1.561446	2.533482
C	-4.795458	-0.854765	2.042218
C	-4.796752	0.532038	1.897849
C	-5.951365	-1.561446	1.729477
C	-5.930612	1.196598	1.456545
C	-7.090878	-0.898165	1.287202
C	-7.083518	0.482043	1.150059
H	3.098975	2.142694	-1.381097
H	3.310981	-0.915271	-1.778724
H	4.572378	-1.116180	1.021162
H	5.607318	0.288570	0.773867
H	5.325827	-0.841568	-0.547522
H	3.641943	1.621465	1.701271
H	2.470069	0.307289	1.700784
H	2.153292	1.783735	0.786961
H	5.053628	0.407908	-2.906861
H	6.969030	3.074153	-3.878176
H	7.907604	2.266881	-2.641561
H	6.990159	1.309923	-3.809550
H	6.613659	3.585690	-0.822763
H	5.618589	4.377381	-2.023083
H	4.859805	3.453107	-0.725003
H	-0.709716	-2.275128	-2.129878
H	-1.002818	-0.543756	-2.135219
H	-3.263258	-1.174660	-0.454175
H	0.700728	-1.791779	1.163930
H	-3.218739	-1.103436	3.466359
H	-3.800742	-2.601482	2.775016
H	-3.902127	1.095552	2.136946
H	-5.965073	-2.639776	1.835855
H	-5.916847	2.274164	1.354337
H	-7.983935	-1.462821	1.051497
H	-7.970006	1.000701	0.808399

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	1.336970
O1	C14	1.426544
O2	C10	1.209646
O3	C18	1.354541
O3	C17	1.358626
C4	C8	1.508251
C4	C7	1.507992
C4	C5	1.497893
C4	C6	1.523569
C5	C9	1.484864
C5	C6	1.508257
C5	H26	1.086337
C6	C10	1.471951
C6	H27	1.084864
C7	H28	1.091499
C7	H29	1.091986
C7	H30	1.089271
C8	H32	1.092418
C8	H31	1.091812
C8	H33	1.087735
C9	C11	1.335781
C9	H34	1.086331
C11	C13	1.497912
C11	C12	1.498320
C12	H36	1.092864
C12	H37	1.089846
C12	H35	1.093070
C13	H38	1.092852
C13	H40	1.088944
C13	H39	1.093022
C14	C15	1.489755
C14	H41	1.090318
C14	H42	1.091744
C15	C16	1.432225
C15	C17	1.352133
C16	H43	1.078835
C16	C18	1.354876
C17	H44	1.079022
C18	C19	1.489045
C19	H46	1.094465
C19	C20	1.505488
C19	H45	1.093918
C20	C21	1.394298
C20	C22	1.390441
C21	C23	1.386372
C21	H47	1.084006
C22	H48	1.083651
C22	C24	1.390697
C23	H49	1.082490
C23	C25	1.390581
C24	C25	1.387024
C24	H50	1.082564
C25	H51	1.082404

Solvation input


CPCM Dielectric	-0.03094141Eh
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	-1079.73914110	Eh
Nuclear Repulsion	2043.23175166	Eh
Electronic Energy	-3122.97089276	Eh
One Electron Energy	-5525.75544238	Eh
Two Electron Energy	2402.78454962	Eh
Potential Energy	-2154.57233915	Eh
Kinetic Energy	1074.83319805	Eh
Virial Ratio	2.00456438
Dispersion correction	-0.022974701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.26763	-28.70743	0.56020
y	11.63288	-12.29359	-0.66071
z	-4.13284	4.07272	-0.06012
μ [Debye]			2.20709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7391411	Eh
Final Single Point Energy	-1079.7621158
CPCM Dielectric	-0.03094141	Eh
Nuclear Repulsion	2043.23175166	Eh
Dispersion correction	-0.022974701	Eh

Report data

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