Resmethrin_RR_CONF313_gas

Title:	Resmethrin_RR_CONF313_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405447
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_CONF313_gas
O	1.165067	-0.149560	1.226940
O	2.178802	-1.597839	-0.144902
O	-2.089945	-2.689601	-0.294475
C	2.583245	0.976330	-1.888015
C	3.854002	0.647199	-1.162213
C	2.557888	0.751589	-0.388083
C	2.339989	2.394125	-2.348083
C	2.010511	-0.051386	-2.833701
C	4.920674	1.640462	-0.933205
C	1.969914	-0.465967	0.210999
C	6.219214	1.497493	-1.207828
C	7.192428	2.598373	-0.907698
C	6.833051	0.276213	-1.821899
C	0.474630	-1.225905	1.869283
C	-0.738390	-1.636056	1.112001
C	-2.042938	-1.052641	1.191416
C	-0.835747	-2.620043	0.187582
C	-2.821514	-1.733549	0.319075
C	-4.257949	-1.625938	-0.058952
C	-4.944493	-0.538493	0.720902
C	-4.878172	0.783756	0.295032
C	-5.622298	-0.827237	1.899608
C	-5.478938	1.795695	1.027800
C	-6.226828	0.181628	2.635134
C	-6.156444	1.496574	2.200939
H	4.184532	-0.375913	-1.304065
H	2.420143	1.649319	0.204875
H	1.273858	2.564586	-2.506577
H	2.852462	2.581712	-3.293414
H	2.687572	3.140263	-1.634974
H	0.925458	0.047096	-2.905619
H	2.233151	-1.072746	-2.536644
H	2.422577	0.104464	-3.832555
H	4.607741	2.581211	-0.489171
H	6.705991	3.469462	-0.470166
H	7.965162	2.262050	-0.211676
H	7.710606	2.923432	-1.813523
H	7.330834	0.529655	-2.761101
H	7.602019	-0.140615	-1.166766
H	6.116540	-0.513326	-2.035438
H	0.197462	-0.832267	2.846597
H	1.146818	-2.070957	2.022991
H	-2.354939	-0.236508	1.822786
H	-0.115217	-3.312697	-0.214766
H	-4.758757	-2.583728	0.112780
H	-4.345424	-1.429435	-1.132440
H	-4.347358	1.023435	-0.618750
H	-5.676509	-1.852146	2.246898
H	-5.419004	2.819243	0.681800
H	-6.754486	-0.060879	3.548278
H	-6.629352	2.284342	2.772307

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	1.334177
O1	C14	1.431023
O2	C10	1.204755
O3	C18	1.351174
O3	C17	1.345448
C4	C7	1.510291
C4	C8	1.509485
C4	C6	1.516887
C4	C5	1.499980
C5	H26	1.084495
C5	C6	1.513303
C5	C9	1.475400
C6	C10	1.478870
C6	H27	1.084662
C7	H29	1.091544
C7	H28	1.091244
C7	H30	1.089064
C8	H33	1.091695
C8	H32	1.086733
C8	H31	1.091884
C9	H34	1.086325
C9	C11	1.334940
C11	C12	1.499720
C11	C13	1.498467
C12	H35	1.089427
C12	H36	1.093013
C12	H37	1.093019
C13	H40	1.087363
C13	H38	1.092759
C13	H39	1.092820
C14	H41	1.089457
C14	C15	1.487655
C14	H42	1.090677
C15	C16	1.431267
C15	C17	1.353610
C16	C18	1.353069
C16	H43	1.077982
C17	H44	1.077412
C18	C19	1.489238
C19	H46	1.094825
C19	H45	1.094378
C19	C20	1.504012
C20	C21	1.390721
C20	C22	1.390015
C21	H47	1.083608
C21	C23	1.386322
C22	C24	1.387178
C22	H48	1.083507
C23	H49	1.082108
C23	C25	1.387351
C24	C25	1.386565
C24	H50	1.082157
C25	H51	1.081980

Total SCF energy

	Value	Units
Total Energy	-1079.73404317	Eh
Nuclear Repulsion	2049.28075028	Eh
Electronic Energy	-3129.01479345	Eh
One Electron Energy	-5536.88769706	Eh
Two Electron Energy	2407.87290361	Eh
Potential Energy	-2154.64682969	Eh
Kinetic Energy	1074.91278652	Eh
Virial Ratio	2.00448525
Dispersion correction	-0.021996524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.42890	-25.60974	-0.18083
y	13.91282	-13.27881	0.63401
z	-11.96540	12.08247	0.11707
μ [Debye]			1.70202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73404317	Eh
Final Single Point Energy	-1079.75603969
Nuclear Repulsion	2049.28075028	Eh
Dispersion correction	-0.021996524	Eh

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