Resmethrin_RR_CONF267_gas

Title:	Resmethrin_RR_CONF267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462759
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_CONF267_gas
O	1.187425	-0.771740	1.264474
O	2.015326	-1.723196	-0.583299
O	-2.307619	-2.641930	-0.727750
C	2.463035	1.279921	-1.399963
C	3.756322	0.664211	-0.954975
C	2.540708	0.554879	-0.068529
C	2.314107	2.780310	-1.322932
C	1.735308	0.670621	-2.572289
C	4.912971	1.481719	-0.519958
C	1.906450	-0.766385	0.139269
C	6.028862	1.680868	-1.223583
C	7.150726	2.516639	-0.684333
C	6.266485	1.105691	-2.586834
C	0.461592	-1.966916	1.566491
C	-0.806943	-2.057760	0.796083
C	-2.023263	-1.343196	1.040414
C	-1.046945	-2.821411	-0.294446
C	-2.897791	-1.738736	0.086397
C	-4.313753	-1.383857	-0.208776
C	-4.812290	-0.310168	0.718777
C	-5.556389	-0.630817	1.847596
C	-4.503504	1.025114	0.478662
C	-5.987925	0.359627	2.718302
C	-4.930354	2.017474	1.346669
C	-5.675175	1.687091	2.470026
H	4.002254	-0.262958	-1.463682
H	2.515133	1.201736	0.802273
H	2.741929	3.251063	-2.209915
H	2.814387	3.209939	-0.455996
H	1.260328	3.059305	-1.271656
H	2.090888	1.126980	-3.498264
H	0.661660	0.856790	-2.505518
H	1.882945	-0.403143	-2.651615
H	4.836673	1.952983	0.455905
H	6.931046	2.908017	0.308229
H	8.075708	1.938275	-0.618539
H	7.360709	3.364216	-1.341514
H	7.140026	0.448911	-2.586412
H	5.420152	0.538115	-2.967460
H	6.478388	1.901170	-3.305617
H	0.256508	-1.900734	2.634676
H	1.083973	-2.846526	1.395832
H	-2.215663	-0.630600	1.826002
H	-0.426321	-3.501426	-0.854551
H	-4.945257	-2.273797	-0.124253
H	-4.400461	-1.051689	-1.248259
H	-5.800313	-1.667040	2.049519
H	-3.918027	1.287872	-0.394388
H	-6.569678	0.092883	3.590862
H	-4.682700	3.051499	1.145399
H	-6.011029	2.461401	3.146990

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	1.335332
O1	C14	1.430557
O2	C10	1.203929
O3	C17	1.345089
O3	C18	1.351628
C4	C7	1.509729
C4	C5	1.499901
C4	C6	1.518037
C4	C8	1.508370
C5	H26	1.085775
C5	C6	1.508462
C5	C9	1.481687
C6	H27	1.085069
C6	C10	1.480271
C7	H30	1.091292
C7	H28	1.091503
C7	H29	1.089238
C8	H31	1.091847
C8	H33	1.086765
C8	H32	1.091713
C9	H34	1.086379
C9	C11	1.334152
C11	C12	1.499294
C11	C13	1.498582
C12	H35	1.089319
C12	H36	1.092898
C12	H37	1.092871
C13	H39	1.087795
C13	H38	1.092902
C13	H40	1.092858
C14	C15	1.486930
C14	H41	1.089706
C14	H42	1.090961
C15	C16	1.431689
C15	C17	1.352781
C16	C18	1.353292
C16	H43	1.077942
C17	H44	1.077642
C18	C19	1.489300
C19	H46	1.094705
C19	H45	1.094502
C19	C20	1.503896
C20	C22	1.391396
C20	C21	1.389508
C21	C23	1.387563
C21	H47	1.083527
C22	H48	1.083532
C22	C24	1.385791
C23	C25	1.386223
C23	H49	1.082104
C24	H50	1.082151
C24	C25	1.387747
C25	H51	1.081958

Total SCF energy

	Value	Units
Total Energy	-1079.73358775	Eh
Nuclear Repulsion	2061.20755625	Eh
Electronic Energy	-3140.94114401	Eh
One Electron Energy	-5560.77499507	Eh
Two Electron Energy	2419.83385106	Eh
Potential Energy	-2154.64393019	Eh
Kinetic Energy	1074.91034244	Eh
Virial Ratio	2.00448711
Dispersion correction	-0.022442422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.60134	-24.73184	-0.13050
y	17.36617	-16.72967	0.63649
z	-9.91359	10.17554	0.26195
μ [Debye]			1.78066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73358775	Eh
Final Single Point Energy	-1079.75603018
Nuclear Repulsion	2061.20755625	Eh
Dispersion correction	-0.022442422	Eh

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