Resmethrin_RR_CONF497_gas

Title:	Resmethrin_RR_CONF497_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416369
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_CONF497_gas
O	1.550011	-1.621153	0.288733
O	1.389976	-1.072878	-1.874411
O	-2.730152	-1.795347	-0.588342
C	2.033104	1.772047	-0.682048
C	3.209895	1.222674	-1.415958
C	2.539251	0.374393	-0.358326
C	2.263230	2.803537	0.396917
C	0.730883	1.964560	-1.420247
C	4.582095	1.753767	-1.207430
C	1.772731	-0.823676	-0.759106
C	5.703391	1.031682	-1.216789
C	7.044915	1.671940	-1.024521
C	5.726815	-0.451798	-1.422906
C	0.738267	-2.777504	0.057490
C	-0.711484	-2.440994	0.064505
C	-1.584938	-2.407023	1.197434
C	-1.473797	-2.056495	-0.987445
C	-2.795573	-2.008747	0.741888
C	-4.086870	-1.731752	1.421039
C	-4.402477	-0.255224	1.487086
C	-3.600559	0.596590	2.241057
C	-5.482921	0.279172	0.798808
C	-3.878717	1.951267	2.310935
C	-5.763307	1.637487	0.863123
C	-4.963134	2.476770	1.621011
H	2.990227	0.897376	-2.430204
H	3.053487	0.284743	0.591850
H	2.311285	3.806833	-0.031943
H	3.189074	2.633935	0.946602
H	1.442728	2.792198	1.116117
H	-0.121810	1.860547	-0.746706
H	0.599766	1.259721	-2.237291
H	0.696152	2.970749	-1.842254
H	4.667633	2.828075	-1.068764
H	7.689893	1.500391	-1.889773
H	6.968110	2.747751	-0.871623
H	7.563190	1.245631	-0.161731
H	6.355876	-0.710183	-2.278284
H	6.161035	-0.957904	-0.556714
H	4.739616	-0.873008	-1.598843
H	0.976173	-3.452391	0.878887
H	1.026822	-3.264837	-0.874546
H	-1.335604	-2.651328	2.218015
H	-1.252905	-1.921606	-2.033078
H	-4.028911	-2.145092	2.430448
H	-4.900473	-2.261704	0.918232
H	-2.745137	0.194454	2.771573
H	-6.111637	-0.371202	0.202494
H	-3.248451	2.600086	2.905164
H	-6.608390	2.038429	0.318923
H	-5.181043	3.535261	1.674590

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	1.431625
O1	C10	1.335493
O2	C10	1.205201
O3	C17	1.343841
O3	C18	1.348826
C4	C7	1.510329
C4	C5	1.491734
C4	C6	1.521321
C4	C8	1.509231
C5	C9	1.486094
C5	H26	1.087551
C5	C6	1.512590
C6	C10	1.477683
C6	H27	1.084117
C7	H28	1.092169
C7	H30	1.091147
C7	H29	1.090003
C8	H32	1.086992
C8	H33	1.091656
C8	H31	1.091587
C9	C11	1.333716
C9	H34	1.086592
C11	C12	1.498861
C11	C13	1.497914
C12	H36	1.089333
C12	H35	1.092743
C12	H37	1.093048
C13	H40	1.087627
C13	H38	1.092773
C13	H39	1.093151
C14	H41	1.089387
C14	H42	1.090618
C14	C15	1.488310
C15	C17	1.354828
C15	C16	1.430945
C16	H43	1.078628
C16	C18	1.353434
C17	H44	1.077189
C18	C19	1.485066
C19	H46	1.093441
C19	H45	1.092298
C19	C20	1.511326
C20	C21	1.391809
C20	C22	1.388044
C21	H47	1.083931
C21	C23	1.384704
C22	C24	1.388442
C22	H48	1.083448
C23	H49	1.082270
C23	C25	1.388564
C24	C25	1.385304
C24	H50	1.082161
C25	H51	1.082016

Total SCF energy

	Value	Units
Total Energy	-1079.73235012	Eh
Nuclear Repulsion	2100.24788099	Eh
Electronic Energy	-3179.98023111	Eh
One Electron Energy	-5638.93607042	Eh
Two Electron Energy	2458.95583930	Eh
Potential Energy	-2154.64416213	Eh
Kinetic Energy	1074.91181200	Eh
Virial Ratio	2.00448459
Dispersion correction	-0.023150949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.38687	-23.19474	0.19212
y	13.76886	-13.70712	0.06174
z	-1.29487	2.00006	0.70519
μ [Debye]			1.86440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73235012	Eh
Final Single Point Energy	-1079.75550107
Nuclear Repulsion	2100.24788099	Eh
Dispersion correction	-0.023150949	Eh

Report data

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