Resmethrin_RR_CONF57_gas

Title:	Resmethrin_RR_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405403
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_CONF57_gas
O	1.762330	-2.326113	-0.118346
O	0.972048	-1.361256	-1.978321
O	-2.099243	-3.063607	1.689252
C	1.551463	1.190617	-0.225070
C	2.544091	1.087255	-1.344685
C	2.320695	-0.103844	-0.455733
C	1.928643	1.958599	1.017884
C	0.081038	1.282175	-0.553845
C	3.857145	1.783977	-1.314220
C	1.615854	-1.300368	-0.962559
C	4.039462	3.080256	-1.568754
C	5.403237	3.701337	-1.539057
C	2.918663	4.014620	-1.908327
C	0.929089	-3.473129	-0.318290
C	-0.428657	-3.221885	0.237024
C	-1.498781	-2.484368	-0.360613
C	-0.861045	-3.544006	1.479244
C	-2.479139	-2.409923	0.568141
C	-3.769397	-1.667579	0.604754
C	-3.552750	-0.206015	0.925068
C	-3.123180	0.185439	2.190223
C	-3.734670	0.768460	-0.048284
C	-2.881993	1.520323	2.472535
C	-3.496367	2.106765	0.231929
C	-3.068144	2.486904	1.493361
H	2.095020	0.985990	-2.329906
H	3.083219	-0.311974	0.287849
H	1.350339	1.603983	1.872800
H	1.713535	3.021629	0.889940
H	2.986397	1.868208	1.261633
H	-0.206754	2.331394	-0.649202
H	-0.533424	0.851476	0.239459
H	-0.176855	0.783215	-1.484653
H	4.728233	1.177312	-1.082651
H	6.177759	2.979029	-1.284131
H	5.657955	4.138035	-2.508016
H	5.448330	4.514885	-0.810624
H	1.945328	3.527804	-1.901535
H	2.882822	4.849218	-1.203517
H	3.067350	4.453305	-2.898323
H	1.425103	-4.279230	0.221335
H	0.889089	-3.743609	-1.374085
H	-1.511085	-2.044597	-1.343609
H	-0.409264	-4.095814	2.287948
H	-4.437657	-2.123245	1.339436
H	-4.263381	-1.761266	-0.363865
H	-2.970804	-0.561592	2.960087
H	-4.063205	0.479489	-1.039605
H	-2.548367	1.808229	3.461042
H	-3.643944	2.851465	-0.539273
H	-2.881380	3.529418	1.714616

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	1.431752
O1	C10	1.336527
O2	C10	1.204145
O3	C17	1.344627
O3	C18	1.352225
C4	C6	1.523336
C4	C5	1.499844
C4	C7	1.508972
C4	C8	1.509512
C5	C9	1.486762
C5	C6	1.502950
C5	H26	1.087465
C6	C10	1.478291
C6	H27	1.085207
C7	H29	1.092096
C7	H30	1.089233
C7	H28	1.091361
C8	H31	1.092144
C8	H33	1.087140
C8	H32	1.091969
C9	C11	1.333554
C9	H34	1.086490
C11	C12	1.498835
C11	C13	1.498178
C12	H35	1.089312
C12	H36	1.092917
C12	H37	1.092936
C13	H40	1.092998
C13	H38	1.088309
C13	H39	1.092976
C14	H42	1.090625
C14	H41	1.089506
C14	C15	1.488278
C15	C16	1.430478
C15	C17	1.354190
C16	H43	1.076955
C16	C18	1.352490
C17	H44	1.078239
C18	C19	1.489020
C19	C20	1.511855
C19	H46	1.091339
C19	H45	1.092685
C20	C21	1.392259
C20	C22	1.389284
C21	C23	1.385564
C21	H47	1.083496
C22	C24	1.387937
C22	H48	1.083585
C23	C25	1.388421
C23	H49	1.082286
C24	C25	1.385313
C24	H50	1.082178
C25	H51	1.081975

Total SCF energy

	Value	Units
Total Energy	-1079.73021821	Eh
Nuclear Repulsion	2183.50250027	Eh
Electronic Energy	-3263.23271848	Eh
One Electron Energy	-5805.51036702	Eh
Two Electron Energy	2542.27764854	Eh
Potential Energy	-2154.63675127	Eh
Kinetic Energy	1074.90653306	Eh
Virial Ratio	2.00448754
Dispersion correction	-0.027037757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.43113	-14.38032	0.05081
y	25.06100	-24.68713	0.37388
z	-3.77487	4.27466	0.49980
μ [Debye]			1.59174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73021821	Eh
Final Single Point Energy	-1079.75725597
Nuclear Repulsion	2183.50250027	Eh
Dispersion correction	-0.027037757	Eh

Report data

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