Resmethrin_RR_CONF861_gas

Title:	Resmethrin_RR_CONF861_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409508
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_CONF861_gas
O	0.998456	-1.069738	-1.538543
O	2.239530	-2.725727	-0.689142
O	-1.307175	-2.434063	1.890456
C	3.109077	0.595451	0.082393
C	3.150451	0.829374	-1.400443
C	3.207354	-0.578755	-0.876773
C	4.343772	0.872486	0.904269
C	1.825877	0.864985	0.831098
C	4.340019	1.393689	-2.090494
C	2.119525	-1.573547	-1.016906
C	4.696648	2.678415	-2.075929
C	5.900845	3.163654	-2.824552
C	3.936246	3.733332	-1.331656
C	-0.151665	-1.922214	-1.545930
C	-0.821295	-1.945346	-0.216279
C	-1.904702	-1.117350	0.219044
C	-0.506572	-2.721913	0.848330
C	-2.159977	-1.461713	1.503162
C	-3.151056	-0.985614	2.507781
C	-4.227923	-0.154117	1.866044
C	-5.264671	-0.767053	1.168508
C	-4.195924	1.233051	1.931638
C	-6.249999	-0.010622	0.555308
C	-5.180124	1.995275	1.317418
C	-6.210282	1.375122	0.628337
H	2.195623	1.111899	-1.835024
H	4.180841	-1.058426	-0.885415
H	4.384972	1.924350	1.194709
H	5.262313	0.648504	0.364084
H	4.335707	0.275688	1.818100
H	1.835103	1.884219	1.223682
H	1.718523	0.187992	1.680834
H	0.937931	0.759675	0.212128
H	4.945160	0.697449	-2.664473
H	6.616450	3.640944	-2.150234
H	6.415018	2.354093	-3.341081
H	5.625421	3.915343	-3.568447
H	4.586889	4.255986	-0.626033
H	3.554311	4.492169	-2.019478
H	3.091507	3.331873	-0.775258
H	0.124008	-2.925810	-1.870909
H	-0.812567	-1.492680	-2.297560
H	-2.430493	-0.374450	-0.359069
H	0.240159	-3.483626	0.998647
H	-2.646646	-0.405875	3.287529
H	-3.595140	-1.847475	3.015087
H	-5.297623	-1.848176	1.103027
H	-3.393190	1.723361	2.469327
H	-7.051539	-0.502691	0.020019
H	-5.141446	3.074868	1.380249
H	-6.979758	1.967010	0.150464

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	1.335187
O1	C14	1.431624
O2	C10	1.203889
O3	C18	1.350086
O3	C17	1.345306
C4	C8	1.509904
C4	C7	1.508874
C4	C6	1.519348
C4	C5	1.501744
C5	H26	1.086452
C5	C6	1.503428
C5	C9	1.486504
C6	H27	1.085281
C6	C10	1.480750
C7	H30	1.091476
C7	H29	1.088892
C7	H28	1.092003
C8	H32	1.091740
C8	H31	1.092266
C8	H33	1.087503
C9	C11	1.333386
C9	H34	1.086461
C11	C12	1.498661
C11	C13	1.498334
C12	H35	1.092978
C12	H36	1.089296
C12	H37	1.092829
C13	H39	1.093072
C13	H38	1.092889
C13	H40	1.088270
C14	H41	1.090327
C14	H42	1.089146
C14	C15	1.488930
C15	C17	1.354806
C15	C16	1.431382
C16	C18	1.353776
C16	H43	1.078226
C17	H44	1.077223
C18	C19	1.489351
C19	H46	1.094246
C19	H45	1.094776
C19	C20	1.504279
C20	C21	1.391795
C20	C22	1.389087
C21	C23	1.385306
C21	H47	1.083605
C22	C24	1.388129
C22	H48	1.083464
C23	C25	1.388235
C23	H49	1.082189
C24	H50	1.082111
C24	C25	1.385874
C25	H51	1.082029

Total SCF energy

	Value	Units
Total Energy	-1079.72972968	Eh
Nuclear Repulsion	2092.54239135	Eh
Electronic Energy	-3172.27212103	Eh
One Electron Energy	-5623.24034036	Eh
Two Electron Energy	2450.96821932	Eh
Potential Energy	-2154.64142528	Eh
Kinetic Energy	1074.91169560	Eh
Virial Ratio	2.00448226
Dispersion correction	-0.024483781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.38764	-20.78500	-0.39736
y	21.64097	-20.53948	1.10149
z	-3.47644	3.40688	-0.06956
μ [Debye]			2.98161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72972968	Eh
Final Single Point Energy	-1079.75421347
Nuclear Repulsion	2092.54239135	Eh
Dispersion correction	-0.024483781	Eh

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