Resmethrin_RR_CONF239_gas

Title:	Resmethrin_RR_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405473
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_CONF239_gas
O	0.995874	-0.662279	-1.637935
O	1.270333	1.528325	-1.275168
O	-2.332320	0.576956	0.979682
C	3.743881	0.471830	0.367137
C	4.183104	1.074606	-0.924243
C	3.095991	0.022204	-0.933424
C	4.634294	-0.555123	1.026346
C	2.982984	1.322720	1.353841
C	5.521636	0.787256	-1.501723
C	1.713169	0.407841	-1.285091
C	5.789398	0.600503	-2.794612
C	7.184922	0.329784	-3.269641
C	4.747548	0.649745	-3.869015
C	-0.384573	-0.443870	-1.945269
C	-1.215784	-0.306921	-0.719566
C	-1.752526	-1.359154	0.088808
C	-1.603858	0.842049	-0.117619
C	-2.420514	-0.763703	1.104137
C	-3.204731	-1.293276	2.249551
C	-4.658594	-0.888832	2.199193
C	-5.165786	0.054933	3.082267
C	-5.511353	-1.444934	1.250724
C	-6.499786	0.433857	3.026515
C	-6.843923	-1.071383	1.192735
C	-7.342844	-0.129228	2.082121
H	3.808378	2.080977	-1.097598
H	3.383050	-0.968631	-1.266703
H	4.047319	-1.218686	1.662988
H	5.381684	-0.069426	1.657455
H	5.164874	-1.173385	0.302369
H	2.329606	0.709950	1.977412
H	2.371193	2.081917	0.873174
H	3.686700	1.832014	2.014983
H	6.349835	0.755456	-0.798860
H	7.896118	0.281645	-2.446046
H	7.236764	-0.616128	-3.814510
H	7.522904	1.105642	-3.961020
H	5.010821	1.396291	-4.622457
H	4.681731	-0.307331	-4.392817
H	3.757982	0.896624	-3.491757
H	-0.682163	-1.325751	-2.511588
H	-0.498129	0.426503	-2.593040
H	-1.649842	-2.420537	-0.072974
H	-1.423550	1.878764	-0.348616
H	-2.763869	-0.958028	3.193024
H	-3.115140	-2.381544	2.239699
H	-4.511270	0.500952	3.821402
H	-5.125953	-2.173927	0.547270
H	-6.879122	1.171288	3.721743
H	-7.495669	-1.515764	0.451717
H	-8.383568	0.163462	2.037821

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	1.431010
O1	C10	1.335727
O2	C10	1.204860
O3	C17	1.343503
O3	C18	1.349309
C4	C6	1.520981
C4	C7	1.510637
C4	C5	1.491281
C4	C8	1.508828
C5	H26	1.087775
C5	C9	1.485840
C5	C6	1.513093
C6	C10	1.478033
C6	H27	1.084081
C7	H29	1.092150
C7	H30	1.089911
C7	H28	1.090948
C8	H33	1.091653
C8	H32	1.087064
C8	H31	1.091435
C9	C11	1.333467
C9	H34	1.086711
C11	C13	1.497404
C11	C12	1.498809
C12	H35	1.089232
C12	H36	1.092849
C12	H37	1.092791
C13	H38	1.092849
C13	H40	1.087434
C13	H39	1.093021
C14	C15	1.487284
C14	H42	1.090895
C14	H41	1.089491
C15	C17	1.353911
C15	C16	1.431347
C16	H43	1.078541
C16	C18	1.353389
C17	H44	1.077334
C18	C19	1.485738
C19	H45	1.094026
C19	H46	1.091994
C19	C20	1.509910
C20	C22	1.391417
C20	C21	1.388436
C21	C23	1.387893
C21	H47	1.083349
C22	C24	1.385152
C22	H48	1.083887
C23	H49	1.082147
C23	C25	1.385529
C24	H50	1.082292
C24	C25	1.388375
C25	H51	1.082006

Total SCF energy

	Value	Units
Total Energy	-1079.73218485	Eh
Nuclear Repulsion	2050.37138310	Eh
Electronic Energy	-3130.10356796	Eh
One Electron Energy	-5539.18249390	Eh
Two Electron Energy	2409.07892594	Eh
Potential Energy	-2154.64910358	Eh
Kinetic Energy	1074.91691872	Eh
Virial Ratio	2.00447966
Dispersion correction	-0.022662486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.73246	-28.50419	0.22827
y	-0.42181	-0.29224	-0.71406
z	-5.22338	5.17524	-0.04814
μ [Debye]			1.90940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73218485	Eh
Final Single Point Energy	-1079.75484734
Nuclear Repulsion	2050.3713831	Eh
Dispersion correction	-0.022662486	Eh

Report data

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