Resmethrin_RR_CONF162_gas

Title:	Resmethrin_RR_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445594
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_CONF162_gas
O	1.551769	-1.808787	-0.993214
O	2.349630	-2.071628	1.081006
O	-1.909458	-2.736516	1.440252
C	1.661347	1.191183	-0.018235
C	2.526148	0.877234	-1.207305
C	2.632516	0.023959	0.025326
C	2.018344	2.379012	0.840507
C	0.173325	0.950647	-0.108788
C	3.675584	1.730639	-1.604250
C	2.175282	-1.382403	0.110904
C	3.592191	2.799884	-2.396420
C	4.808238	3.586299	-2.781376
C	2.298812	3.293671	-2.969347
C	0.872155	-3.065667	-0.907136
C	-0.419634	-2.896574	-0.192132
C	-1.618308	-2.309402	-0.707554
C	-0.664207	-3.128700	1.118239
C	-2.484073	-2.228407	0.328764
C	-3.821856	-1.596453	0.480662
C	-3.696996	-0.201933	1.050370
C	-3.471537	-0.007088	2.409542
C	-3.745698	0.907989	0.215570
C	-3.295101	1.269678	2.920409
C	-3.572456	2.187098	0.723789
C	-3.342834	2.371250	2.078688
H	1.995121	0.415057	-2.033921
H	3.497316	0.194110	0.658671
H	1.607470	2.262830	1.844668
H	1.603807	3.295289	0.414532
H	3.094622	2.521000	0.930491
H	-0.089640	0.160866	-0.808030
H	-0.330598	1.861789	-0.437453
H	-0.248991	0.683311	0.861765
H	4.654382	1.440806	-1.232141
H	4.941192	3.600456	-3.865879
H	4.719866	4.628522	-2.465190
H	5.716285	3.177885	-2.340034
H	2.148165	4.349398	-2.731102
H	2.303055	3.220657	-4.060019
H	1.435673	2.743009	-2.600370
H	1.501897	-3.814262	-0.424937
H	0.713899	-3.369378	-1.941603
H	-1.797177	-1.970654	-1.715845
H	-0.057822	-3.537232	1.909357
H	-4.462110	-2.213165	1.117022
H	-4.299825	-1.557415	-0.499420
H	-3.427079	-0.860621	3.074560
H	-3.918523	0.771470	-0.845726
H	-3.118805	1.404617	3.979818
H	-3.616414	3.040110	0.059470
H	-3.204877	3.367335	2.478158

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	1.431444
O1	C10	1.337777
O2	C10	1.202716
O3	C17	1.344675
O3	C18	1.350468
C4	C6	1.519039
C4	C5	1.503440
C4	C7	1.508583
C4	C8	1.510055
C5	C9	1.485621
C5	H26	1.085768
C5	C6	1.502921
C6	H27	1.085337
C6	C10	1.481297
C7	H28	1.091171
C7	H30	1.089326
C7	H29	1.092181
C8	H32	1.091851
C8	H31	1.087126
C8	H33	1.091692
C9	H34	1.086515
C9	C11	1.333331
C11	C12	1.498469
C11	C13	1.498299
C12	H36	1.092709
C12	H35	1.092714
C12	H37	1.089098
C13	H39	1.093121
C13	H38	1.092710
C13	H40	1.088293
C14	H42	1.089682
C14	H41	1.090635
C14	C15	1.486116
C15	C16	1.430821
C15	C17	1.353060
C16	H43	1.078608
C16	C18	1.352799
C17	H44	1.077251
C18	C19	1.487314
C19	C20	1.511570
C19	H46	1.091118
C19	H45	1.093258
C20	C21	1.391454
C20	C22	1.389673
C21	C23	1.386451
C21	H47	1.082933
C22	C24	1.387234
C22	H48	1.083907
C23	C25	1.387167
C23	H49	1.082421
C24	C25	1.386503
C24	H50	1.082073
C25	H51	1.082032

Total SCF energy

	Value	Units
Total Energy	-1079.72819103	Eh
Nuclear Repulsion	2184.02799409	Eh
Electronic Energy	-3263.75618512	Eh
One Electron Energy	-5806.39137062	Eh
Two Electron Energy	2542.63518550	Eh
Potential Energy	-2154.64864638	Eh
Kinetic Energy	1074.92045535	Eh
Virial Ratio	2.00447264
Dispersion correction	-0.027041000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.76776	-11.30889	-0.54113
y	24.03127	-23.37345	0.65781
z	-10.46760	9.71063	-0.75697
μ [Debye]			2.89647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72819103	Eh
Final Single Point Energy	-1079.75523203
Nuclear Repulsion	2184.02799409	Eh
Dispersion correction	-0.027041000	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License