Resmethrin_RR_CONF22_gas

Title:	Resmethrin_RR_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405477
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_CONF22_gas
O	1.927405	-2.264818	-0.839235
O	2.106844	-1.732827	1.327302
O	-2.365466	-2.093008	-0.849042
C	3.908330	0.623590	0.294864
C	2.497075	1.082315	0.442343
C	2.795342	-0.175202	-0.354369
C	4.806973	1.359080	-0.671259
C	4.639937	0.088840	1.501296
C	1.967896	2.291034	-0.238090
C	2.269594	-1.452038	0.166815
C	0.814886	2.357029	-0.906802
C	0.364090	3.633904	-1.549042
C	-0.112594	1.192948	-1.089867
C	1.052020	-3.353963	-0.530518
C	-0.339507	-2.852436	-0.355356
C	-0.950248	-2.338410	0.833421
C	-1.254727	-2.670908	-1.337034
C	-2.174809	-1.889736	0.472840
C	-3.255169	-1.192053	1.219675
C	-3.310026	0.283115	0.897262
C	-4.039305	0.746832	-0.192238
C	-2.598710	1.198807	1.664814
C	-4.062494	2.098378	-0.503772
C	-2.621865	2.551116	1.359241
C	-3.355203	3.005249	0.272714
H	2.065248	0.875324	1.419240
H	2.726242	-0.075497	-1.431248
H	5.274745	2.217800	-0.185092
H	4.264983	1.727390	-1.542242
H	5.606111	0.706037	-1.026088
H	5.410818	-0.624825	1.203285
H	3.980688	-0.408558	2.207783
H	5.136467	0.909225	2.023223
H	2.568654	3.193045	-0.151909
H	0.201585	3.496902	-2.621060
H	-0.591126	3.959656	-1.130371
H	1.085671	4.439728	-1.418533
H	-1.149974	1.502975	-0.955997
H	-0.034024	0.790898	-2.103928
H	0.072772	0.376775	-0.395715
H	1.396807	-3.896890	0.350075
H	1.120753	-4.020011	-1.389588
H	-0.514167	-2.299624	1.817742
H	-1.247827	-2.897815	-2.391257
H	-3.070769	-1.332531	2.285706
H	-4.221259	-1.658340	1.007012
H	-4.595437	0.045503	-0.802818
H	-2.015378	0.850313	2.508992
H	-4.636749	2.444031	-1.353568
H	-2.063018	3.249857	1.968012
H	-3.378114	4.060715	0.034256

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	1.337849
O1	C14	1.431028
O2	C10	1.205015
O3	C17	1.343818
O3	C18	1.350941
C4	C8	1.508869
C4	C6	1.516019
C4	C5	1.491248
C4	C7	1.510595
C5	C9	1.484595
C5	H26	1.087956
C5	C6	1.518243
C6	C10	1.475925
C6	H27	1.083690
C7	H30	1.091325
C7	H29	1.089962
C7	H28	1.092048
C8	H32	1.086802
C8	H31	1.091964
C8	H33	1.091779
C9	H34	1.087180
C9	C11	1.334527
C11	C12	1.498699
C11	C13	1.499605
C12	H37	1.089525
C12	H35	1.092886
C12	H36	1.092629
C13	H40	1.087357
C13	H39	1.093681
C13	H38	1.090961
C14	H42	1.089195
C14	H41	1.090455
C14	C15	1.489483
C15	C16	1.431928
C15	C17	1.354353
C16	H43	1.077292
C16	C18	1.353099
C17	H44	1.078388
C18	C19	1.487179
C19	H45	1.090944
C19	C20	1.510986
C19	H46	1.093608
C20	C21	1.390644
C20	C22	1.390539
C21	C23	1.387180
C21	H47	1.083491
C22	H48	1.083679
C22	C24	1.386597
C23	H49	1.082311
C23	C25	1.387662
C24	C25	1.387286
C24	H50	1.082197
C25	H51	1.082310

Total SCF energy

	Value	Units
Total Energy	-1079.73041917	Eh
Nuclear Repulsion	2240.45668442	Eh
Electronic Energy	-3320.18710359	Eh
One Electron Energy	-5919.43032649	Eh
Two Electron Energy	2599.24322290	Eh
Potential Energy	-2154.64167118	Eh
Kinetic Energy	1074.91125201	Eh
Virial Ratio	2.00448332
Dispersion correction	-0.029072275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.25351	-12.55819	-0.30468
y	16.49156	-16.27146	0.22010
z	-2.59472	2.10605	-0.48867
μ [Debye]			1.56703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73041917	Eh
Final Single Point Energy	-1079.75949144
Nuclear Repulsion	2240.45668442	Eh
Dispersion correction	-0.029072275	Eh

Report data

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