Resmethrin_RR_CONF355_gas

Title:	Resmethrin_RR_CONF355_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445541
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_CONF355_gas
O	1.053450	-1.282737	-0.438352
O	2.276617	-0.468673	1.246850
O	-1.870751	0.511721	2.287362
C	4.391569	-0.116572	-1.043481
C	3.774516	1.199004	-0.678504
C	2.878668	0.034155	-1.010467
C	5.005193	-0.263860	-2.414549
C	5.111707	-0.908760	0.019639
C	3.822276	2.379965	-1.578279
C	2.065247	-0.575887	0.064994
C	4.836676	3.243614	-1.638095
C	4.799664	4.437575	-2.542954
C	6.078960	3.106129	-0.811243
C	0.188920	-1.936408	0.498001
C	-0.848687	-1.027610	1.062319
C	-2.225780	-0.960262	0.679372
C	-0.701233	-0.106996	2.046523
C	-2.798145	-0.011959	1.457683
C	-4.181644	0.533302	1.548163
C	-5.198008	-0.414064	0.968399
C	-5.859054	-0.127212	-0.218578
C	-5.487932	-1.608922	1.622379
C	-6.793478	-1.011185	-0.742831
C	-6.419328	-2.492589	1.104313
C	-7.076390	-2.195445	-0.082530
H	3.806825	1.425666	0.384157
H	2.400139	0.044465	-1.984198
H	5.043728	-1.314235	-2.708526
H	6.027074	0.120890	-2.416456
H	4.453991	0.280518	-3.180071
H	4.709641	-0.745054	1.016115
H	6.166485	-0.625933	0.033790
H	5.065227	-1.979172	-0.191005
H	2.956041	2.554808	-2.209945
H	5.640263	4.428091	-3.241277
H	3.879676	4.483480	-3.124361
H	4.881215	5.365537	-1.971507
H	6.197348	3.963168	-0.143304
H	6.085741	2.204167	-0.202089
H	6.967049	3.086415	-1.447711
H	0.779260	-2.399544	1.289704
H	-0.286560	-2.731075	-0.075514
H	-2.723629	-1.554611	-0.070101
H	0.145458	0.201038	2.636227
H	-4.240330	1.499510	1.036864
H	-4.419505	0.734964	2.596979
H	-5.644042	0.797187	-0.741380
H	-4.974122	-1.848675	2.545790
H	-7.300405	-0.770881	-1.668238
H	-6.635309	-3.414818	1.627737
H	-7.805533	-2.884469	-0.487889

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	1.332939
O1	C14	1.432290
O2	C10	1.205386
O3	C18	1.350062
O3	C17	1.344837
C4	C5	1.498233
C4	C6	1.520749
C4	C7	1.509323
C4	C8	1.508769
C5	C9	1.485444
C5	H26	1.087046
C5	C6	1.506525
C6	C10	1.480007
C6	H27	1.085011
C7	H29	1.091914
C7	H28	1.091419
C7	H30	1.089126
C8	H33	1.091931
C8	H32	1.092130
C8	H31	1.086932
C9	C11	1.333595
C9	H34	1.086248
C11	C12	1.498560
C11	C13	1.498618
C12	H36	1.089275
C12	H37	1.092848
C12	H35	1.092864
C13	H39	1.088416
C13	H38	1.093011
C13	H40	1.092786
C14	C15	1.490301
C14	H42	1.089264
C14	H41	1.090775
C15	C16	1.430933
C15	C17	1.355703
C16	C18	1.353753
C16	H43	1.078339
C17	H44	1.076811
C18	C19	1.489821
C19	H46	1.094194
C19	C20	1.505531
C19	H45	1.094728
C20	C21	1.388589
C20	C22	1.392635
C21	C23	1.389028
C21	H47	1.083543
C22	H48	1.083591
C22	C24	1.384470
C23	H49	1.082173
C23	C25	1.385102
C24	H50	1.082186
C24	C25	1.388748
C25	H51	1.081998

Total SCF energy

	Value	Units
Total Energy	-1079.73228249	Eh
Nuclear Repulsion	2027.57539943	Eh
Electronic Energy	-3107.30768191	Eh
One Electron Energy	-5493.52076809	Eh
Two Electron Energy	2386.21308617	Eh
Potential Energy	-2154.63448517	Eh
Kinetic Energy	1074.90220269	Eh
Virial Ratio	2.00449351
Dispersion correction	-0.022529508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.33588	-29.36317	-0.02729
y	9.84522	-9.89305	-0.04784
z	-13.05234	12.40013	-0.65221
μ [Debye]			1.66369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73228249	Eh
Final Single Point Energy	-1079.75481199
Nuclear Repulsion	2027.57539943	Eh
Dispersion correction	-0.022529508	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License