Resmethrin_RR_CONF286_gas

Title:	Resmethrin_RR_CONF286_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405455
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_CONF286_gas
O	1.647651	-1.988023	0.436525
O	1.395728	-1.434332	-1.716604
O	-2.652606	-2.168595	-0.316957
C	2.018695	1.422207	-0.564152
C	3.210140	0.877801	-1.295421
C	2.552641	0.039106	-0.230728
C	2.242793	2.483706	0.485264
C	0.717228	1.590031	-1.309028
C	4.579835	1.400033	-1.070851
C	1.810397	-1.180753	-0.614762
C	5.222773	2.248255	-1.874558
C	6.618682	2.702153	-1.572756
C	4.626712	2.812872	-3.127792
C	0.830134	-3.145946	0.237881
C	-0.614381	-2.796102	0.289316
C	-1.422482	-2.630603	1.458256
C	-1.424767	-2.495937	-0.753261
C	-2.647946	-2.248108	1.029944
C	-3.890541	-1.863928	1.745379
C	-4.182976	-0.383798	1.647968
C	-3.260861	0.544272	2.123682
C	-5.366705	0.077422	1.088973
C	-3.521249	1.902115	2.047869
C	-5.631246	1.438190	1.009880
C	-4.709681	2.354282	1.489857
H	2.995663	0.541717	-2.305529
H	3.067284	-0.031603	0.721904
H	3.163327	2.331536	1.047296
H	1.414711	2.501487	1.195806
H	2.306493	3.469302	0.020382
H	-0.135853	1.500746	-0.633963
H	0.586783	0.864614	-2.107407
H	0.679099	2.585778	-1.754610
H	5.094234	1.052802	-0.179139
H	7.305090	2.424984	-2.376713
H	6.668415	3.790172	-1.483907
H	6.998868	2.272102	-0.646961
H	5.208201	2.517174	-4.004596
H	3.596263	2.502794	-3.288259
H	4.642039	3.905135	-3.101150
H	1.094062	-3.816314	1.054994
H	1.085114	-3.639467	-0.700712
H	-1.122028	-2.776475	2.483829
H	-1.256605	-2.462878	-1.816859
H	-3.774716	-2.151790	2.792987
H	-4.741752	-2.434158	1.363323
H	-2.326219	0.198308	2.549680
H	-6.090425	-0.632771	0.707201
H	-2.795326	2.610914	2.424545
H	-6.558161	1.780688	0.568678
H	-4.913098	3.415197	1.428468

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	1.431286
O1	C10	1.335431
O2	C10	1.204288
O3	C17	1.343541
O3	C18	1.349254
C4	C6	1.519618
C4	C5	1.500224
C4	C7	1.509395
C4	C8	1.508914
C5	H26	1.085942
C5	C9	1.482978
C5	C6	1.506415
C6	H27	1.085064
C6	C10	1.478670
C7	H30	1.091592
C7	H29	1.091286
C7	H28	1.089228
C8	H32	1.086579
C8	H33	1.091563
C8	H31	1.091527
C9	C11	1.333715
C9	H34	1.086428
C11	C12	1.498556
C11	C13	1.498224
C12	H36	1.092773
C12	H35	1.092852
C12	H37	1.089303
C13	H38	1.092864
C13	H40	1.092695
C13	H39	1.087990
C14	H41	1.089369
C14	H42	1.090658
C14	C15	1.487165
C15	C17	1.354176
C15	C16	1.430677
C16	H43	1.078588
C16	C18	1.353335
C17	H44	1.077317
C18	C19	1.484414
C19	H46	1.093476
C19	H45	1.092594
C19	C20	1.511884
C20	C22	1.387953
C20	C21	1.392090
C21	H47	1.083845
C21	C23	1.384661
C22	C24	1.388498
C22	H48	1.083464
C23	C25	1.388597
C23	H49	1.082241
C24	H50	1.082190
C24	C25	1.385238
C25	H51	1.081983

Total SCF energy

	Value	Units
Total Energy	-1079.73266542	Eh
Nuclear Repulsion	2100.47225310	Eh
Electronic Energy	-3180.20491852	Eh
One Electron Energy	-5639.34953181	Eh
Two Electron Energy	2459.14461329	Eh
Potential Energy	-2154.65711593	Eh
Kinetic Energy	1074.92445051	Eh
Virial Ratio	2.00447307
Dispersion correction	-0.023159809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.70379	-20.59032	0.11348
y	21.22760	-20.91781	0.30979
z	-5.34980	5.93705	0.58725
μ [Debye]			1.71212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73266542	Eh
Final Single Point Energy	-1079.75582523
Nuclear Repulsion	2100.4722531	Eh
Dispersion correction	-0.023159809	Eh

Report data

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