Resmethrin_RR_CONF913_gas

Title:	Resmethrin_RR_CONF913_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462861
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_CONF913_gas
O	0.838136	-0.618161	-1.537183
O	2.181791	-2.261314	-0.833698
O	-1.533425	-2.945569	1.354685
C	2.711856	1.029135	0.375670
C	2.810065	1.420702	-1.063931
C	2.956835	-0.033538	-0.682177
C	3.878084	1.313787	1.291623
C	1.375173	1.123299	1.071038
C	3.980593	2.173150	-1.586092
C	1.972287	-1.089843	-1.009941
C	4.587558	1.951704	-2.752736
C	5.765214	2.771859	-3.185008
C	4.156741	0.891823	-3.719965
C	-0.212178	-1.564123	-1.763908
C	-0.928757	-1.905641	-0.506548
C	-1.957342	-1.147294	0.139476
C	-0.716569	-2.980983	0.286983
C	-2.284787	-1.826467	1.263316
C	-3.265186	-1.576137	2.356277
C	-4.051403	-0.318681	2.108184
C	-3.546264	0.919332	2.491783
C	-5.280008	-0.367036	1.459900
C	-4.255394	2.083307	2.236655
C	-5.993395	0.794363	1.203764
C	-5.482594	2.023550	1.592341
H	1.859617	1.675950	-1.524795
H	3.967572	-0.426550	-0.688356
H	3.807881	2.322287	1.704746
H	4.837583	1.231644	0.781486
H	3.887228	0.614419	2.128940
H	1.297039	0.382379	1.868943
H	0.532722	0.975218	0.399533
H	1.264945	2.110126	1.525069
H	4.349610	2.983411	-0.962741
H	6.038749	3.519436	-2.441290
H	6.638085	2.138195	-3.361853
H	5.561866	3.290166	-4.125274
H	3.942812	1.332053	-4.697072
H	4.953171	0.160303	-3.879075
H	3.267088	0.356126	-3.397145
H	0.181438	-2.459312	-2.246672
H	-0.882180	-1.068430	-2.465340
H	-2.396160	-0.221197	-0.195280
H	-0.029453	-3.808292	0.220889
H	-2.740010	-1.507000	3.314444
H	-3.943770	-2.429866	2.446628
H	-2.587302	0.972219	2.993863
H	-5.682591	-1.324437	1.151370
H	-3.850259	3.038435	2.544488
H	-6.950123	0.738429	0.701367
H	-6.038532	2.930752	1.395841

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	1.336700
O1	C14	1.431575
O2	C10	1.203037
O3	C18	1.351030
O3	C17	1.344803
C4	C7	1.509995
C4	C6	1.519319
C4	C8	1.509677
C4	C5	1.495132
C5	C9	1.486259
C5	H26	1.086692
C5	C6	1.510659
C6	H27	1.084475
C6	C10	1.480724
C7	H28	1.092095
C7	H29	1.089782
C7	H30	1.091008
C8	H31	1.091659
C8	H33	1.091843
C8	H32	1.087461
C9	H34	1.086859
C9	C11	1.333605
C11	C12	1.498795
C11	C13	1.498160
C12	H35	1.089408
C12	H36	1.093027
C12	H37	1.092745
C13	H39	1.093041
C13	H40	1.087505
C13	H38	1.092843
C14	H42	1.089321
C14	H41	1.090577
C14	C15	1.486968
C15	C16	1.431930
C15	C17	1.353172
C16	C18	1.353334
C16	H43	1.078090
C17	H44	1.077468
C18	C19	1.489433
C19	H45	1.094840
C19	H46	1.094300
C19	C20	1.503623
C20	C21	1.391039
C20	C22	1.389993
C21	H47	1.083739
C21	C23	1.386648
C22	C24	1.386858
C22	H48	1.083458
C23	C25	1.387347
C23	H49	1.082204
C24	C25	1.386654
C24	H50	1.082063
C25	H51	1.081986

Total SCF energy

	Value	Units
Total Energy	-1079.72999206	Eh
Nuclear Repulsion	2110.02520357	Eh
Electronic Energy	-3189.75519564	Eh
One Electron Energy	-5658.26292883	Eh
Two Electron Energy	2468.50773319	Eh
Potential Energy	-2154.64218963	Eh
Kinetic Energy	1074.91219756	Eh
Virial Ratio	2.00448204
Dispersion correction	-0.024387360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.00419	-20.40055	-0.39636
y	16.87883	-16.02675	0.85208
z	-6.12552	5.99928	-0.12624
μ [Debye]			2.41013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72999206	Eh
Final Single Point Energy	-1079.75437942
Nuclear Repulsion	2110.02520357	Eh
Dispersion correction	-0.024387360	Eh

Report data

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