Resmethrin_RR_CONF786_gas

Title:	Resmethrin_RR_CONF786_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445481
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_CONF786_gas
O	1.323078	-1.975373	-1.098934
O	0.305147	-0.015617	-1.470555
O	-1.805147	-3.575017	1.560132
C	2.641545	1.000295	0.374499
C	2.907773	1.363484	-1.056708
C	2.568830	-0.067342	-0.701385
C	3.796255	0.890755	1.341488
C	1.382705	1.521078	1.024896
C	4.257206	1.681271	-1.560367
C	1.276446	-0.642594	-1.133485
C	4.604801	2.709906	-2.336775
C	6.026317	2.886420	-2.782040
C	3.661396	3.762359	-2.834576
C	0.126270	-2.694320	-1.416366
C	-0.790359	-2.787001	-0.249202
C	-1.708500	-1.801081	0.235997
C	-0.900566	-3.835134	0.599941
C	-2.291637	-2.333030	1.334722
C	-3.307972	-1.814708	2.292330
C	-3.767315	-0.437816	1.898078
C	-3.014013	0.681932	2.235586
C	-4.925208	-0.262725	1.150374
C	-3.409508	1.948474	1.834806
C	-5.326565	1.003012	0.749379
C	-4.568461	2.112653	1.090139
H	2.088619	1.891598	-1.532030
H	3.391928	-0.773760	-0.697322
H	3.516078	0.278437	2.200184
H	4.077809	1.877790	1.712846
H	4.684453	0.442815	0.898133
H	1.042546	0.843507	1.810836
H	0.563321	1.653586	0.323147
H	1.586045	2.488163	1.488623
H	5.044911	0.991707	-1.271040
H	6.101634	2.870525	-3.872122
H	6.424788	3.850809	-2.457252
H	6.679286	2.106793	-2.391770
H	3.657569	3.792238	-3.926883
H	2.635064	3.621533	-2.504387
H	3.981436	4.751885	-2.498978
H	0.469082	-3.686068	-1.710136
H	-0.373761	-2.240685	-2.273452
H	-1.897281	-0.827905	-0.184273
H	-0.414570	-4.797176	0.637191
H	-2.887607	-1.796061	3.303279
H	-4.162231	-2.497332	2.334218
H	-2.104002	0.559848	2.811211
H	-5.518294	-1.126703	0.875369
H	-2.810781	2.808933	2.103340
H	-6.231771	1.121215	0.168364
H	-4.878614	3.100795	0.776946

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	1.334042
O1	C14	1.431781
O2	C10	1.204217
O3	C18	1.352780
O3	C17	1.344580
C4	C8	1.509606
C4	C7	1.510107
C4	C5	1.500379
C4	C6	1.517453
C5	C9	1.475002
C5	C6	1.512746
C5	H26	1.084366
C6	C10	1.479149
C6	H27	1.084681
C7	H28	1.091234
C7	H30	1.089087
C7	H29	1.091521
C8	H32	1.086922
C8	H31	1.092022
C8	H33	1.091624
C9	C11	1.334811
C9	H34	1.086134
C11	C12	1.500042
C11	C13	1.498491
C12	H36	1.092846
C12	H35	1.092796
C12	H37	1.089265
C13	H40	1.092801
C13	H38	1.092722
C13	H39	1.087297
C14	H42	1.091060
C14	H41	1.089672
C14	C15	1.486967
C15	C16	1.431935
C15	C17	1.353430
C16	C18	1.352854
C16	H43	1.076725
C17	H44	1.078473
C18	C19	1.489499
C19	H45	1.095022
C19	H46	1.094298
C19	C20	1.504082
C20	C22	1.389401
C20	C21	1.391119
C21	H47	1.083683
C21	C23	1.386063
C22	H48	1.083437
C22	C24	1.387074
C23	H49	1.082116
C23	C25	1.387320
C24	C25	1.386413
C24	H50	1.082104
C25	H51	1.081993

Total SCF energy

	Value	Units
Total Energy	-1079.73355545	Eh
Nuclear Repulsion	2107.25068213	Eh
Electronic Energy	-3186.98423758	Eh
One Electron Energy	-5652.94476208	Eh
Two Electron Energy	2465.96052450	Eh
Potential Energy	-2154.64544805	Eh
Kinetic Energy	1074.91189259	Eh
Virial Ratio	2.00448564
Dispersion correction	-0.023114193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.20690	-21.83837	0.36853
y	20.54875	-20.55506	-0.00631
z	-4.01685	4.17771	0.16086
μ [Debye]			1.02219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73355545	Eh
Final Single Point Energy	-1079.75666965
Nuclear Repulsion	2107.25068213	Eh
Dispersion correction	-0.023114193	Eh

Report data

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