Resmethrin_RS_CONF85_gas

Title:	Resmethrin_RS_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463347
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF85_gas
O	2.185423	1.834751	-0.930617
O	2.280618	1.060187	1.163733
O	-2.024021	0.626345	-1.529315
C	4.968492	-0.241814	0.425109
C	3.966217	-1.145594	-0.209284
C	3.903863	0.365744	-0.459035
C	4.985949	-0.025620	1.918790
C	6.356701	-0.242580	-0.175256
C	2.900829	-1.840367	0.553884
C	2.730624	1.104945	0.049003
C	1.750923	-2.262026	0.026291
C	0.723325	-2.968475	0.854877
C	1.366407	-2.036422	-1.403823
C	0.969458	2.526258	-0.632796
C	-0.219370	1.634365	-0.717232
C	-0.713721	0.704257	0.253915
C	-1.062432	1.532296	-1.771943
C	-1.807083	0.124008	-0.293760
C	-2.764392	-0.896847	0.204825
C	-4.173680	-0.369475	0.328472
C	-5.179815	-0.819902	-0.514925
C	-4.482446	0.589816	1.288290
C	-6.472842	-0.327702	-0.402114
C	-5.771623	1.082143	1.405708
C	-6.772224	0.624176	0.558971
H	4.325932	-1.693445	-1.076479
H	4.229352	0.685562	-1.442344
H	5.434488	0.940580	2.155588
H	4.002928	-0.047244	2.376998
H	5.601234	-0.795690	2.388535
H	6.861942	0.707476	0.007664
H	6.965288	-1.033770	0.266208
H	6.337850	-0.404961	-1.253879
H	3.082138	-2.019232	1.608302
H	1.037393	-3.081836	1.891725
H	0.505857	-3.962547	0.456266
H	-0.219672	-2.415547	0.846466
H	1.054830	-2.970231	-1.878312
H	2.167386	-1.605305	-2.001080
H	0.513860	-1.353759	-1.459638
H	0.904609	3.310539	-1.386581
H	1.032053	3.004294	0.346042
H	-0.291966	0.496939	1.223277
H	-1.097293	2.034011	-2.725908
H	-2.405542	-1.239867	1.178061
H	-2.755258	-1.773357	-0.450249
H	-4.951238	-1.563093	-1.269344
H	-3.703139	0.957605	1.945703
H	-7.245796	-0.688879	-1.067856
H	-5.997364	1.825391	2.159241
H	-7.779547	1.008737	0.649519

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	1.430192
O1	C10	1.337728
O2	C10	1.202968
O3	C18	1.351296
O3	C17	1.343231
C4	C8	1.512469
C4	C7	1.509347
C4	C6	1.511381
C4	C5	1.491250
C5	H26	1.086997
C5	C9	1.483303
C5	C6	1.533103
C6	H27	1.084031
C6	C10	1.476824
C7	H28	1.091239
C7	H29	1.084782
C7	H30	1.091899
C8	H31	1.091483
C8	H33	1.090940
C8	H32	1.091444
C9	C11	1.333580
C9	H34	1.084741
C11	C13	1.497991
C11	C12	1.497192
C12	H37	1.093180
C12	H36	1.092869
C12	H35	1.089286
C13	H39	1.088184
C13	H38	1.092803
C13	H40	1.093609
C14	H41	1.089722
C14	H42	1.091128
C14	C15	1.488595
C15	C17	1.354100
C15	C16	1.432693
C16	C18	1.353542
C16	H43	1.077275
C17	H44	1.078417
C18	C19	1.485656
C19	C20	1.509802
C19	H45	1.092531
C19	H46	1.094292
C20	C21	1.387988
C20	C22	1.391699
C21	H47	1.083387
C21	C23	1.388130
C22	H48	1.083873
C22	C24	1.384973
C23	H49	1.082183
C23	C25	1.385419
C24	H50	1.082215
C24	C25	1.388488
C25	H51	1.082029

Total SCF energy

	Value	Units
Total Energy	-1079.72879158	Eh
Nuclear Repulsion	2164.76512585	Eh
Electronic Energy	-3244.49391743	Eh
One Electron Energy	-5767.98737601	Eh
Two Electron Energy	2523.49345857	Eh
Potential Energy	-2154.64771491	Eh
Kinetic Energy	1074.91892332	Eh
Virial Ratio	2.00447463
Dispersion correction	-0.026704190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.61502	-16.53619	0.07883
y	-11.61613	11.54318	-0.07295
z	3.37964	-3.83114	-0.45150
μ [Debye]			1.17964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72879158	Eh
Final Single Point Energy	-1079.75549577
Nuclear Repulsion	2164.76512585	Eh
Dispersion correction	-0.026704190	Eh

Report data

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