Resmethrin_RS_CONF49_gas

Title:	Resmethrin_RS_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444996
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_RS_CONF49_gas
O	1.608908	0.969849	-1.481189
O	2.700764	1.485120	0.399330
O	-1.403432	1.350905	1.701859
C	4.770851	-0.654836	-0.374335
C	3.637236	-1.459698	0.164236
C	3.380953	-0.403066	-0.913583
C	5.479978	0.357114	0.492780
C	5.706574	-1.349836	-1.337461
C	3.121064	-1.291522	1.545378
C	2.567899	0.780692	-0.566578
C	1.861343	-1.520679	1.916423
C	1.419773	-1.330691	3.334951
C	0.786199	-1.945565	0.964319
C	0.685469	2.032184	-1.229714
C	-0.346359	1.656182	-0.223798
C	-1.600761	1.014098	-0.474585
C	-0.288216	1.827978	1.118141
C	-2.200784	0.856780	0.728585
C	-3.504369	0.271231	1.147686
C	-4.355192	-0.076444	-0.043037
C	-4.436912	-1.382666	-0.508705
C	-5.052808	0.919746	-0.719261
C	-5.202838	-1.691424	-1.624374
C	-5.817539	0.616694	-1.834184
C	-5.894339	-0.691928	-2.290567
H	3.564958	-2.473072	-0.223429
H	3.180991	-0.793160	-1.905104
H	5.911309	1.147935	-0.122798
H	4.835943	0.830480	1.226056
H	6.301129	-0.131524	1.021271
H	6.484555	-1.889673	-0.794567
H	5.185145	-2.070996	-1.968287
H	6.197525	-0.629718	-1.994277
H	3.830600	-0.965597	2.298886
H	0.625185	-0.582239	3.392823
H	2.236445	-1.004543	3.977710
H	1.010390	-2.254616	3.751210
H	1.151973	-2.122240	-0.044861
H	0.007215	-1.181563	0.898824
H	0.300211	-2.860712	1.312226
H	0.218410	2.225821	-2.194718
H	1.217619	2.934646	-0.926093
H	-2.001835	0.717589	-1.430405
H	0.465331	2.244660	1.765094
H	-4.034375	0.980134	1.791666
H	-3.335101	-0.620614	1.759473
H	-3.895763	-2.167964	0.005591
H	-4.991068	1.943727	-0.370065
H	-5.258297	-2.714478	-1.972563
H	-6.357380	1.402360	-2.346320
H	-6.492996	-0.930687	-3.159625

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	1.429872
O1	C10	1.338640
O2	C10	1.202851
O3	C17	1.346117
O3	C18	1.351737
C4	C7	1.509567
C4	C6	1.511950
C4	C5	1.490954
C4	C8	1.512023
C5	H26	1.087398
C5	C9	1.484005
C5	C6	1.530962
C6	H27	1.084100
C6	C10	1.477414
C7	H28	1.091046
C7	H30	1.091952
C7	H29	1.084689
C8	H32	1.090826
C8	H31	1.091518
C8	H33	1.091334
C9	H34	1.085100
C9	C11	1.333073
C11	C13	1.497653
C11	C12	1.497765
C12	H37	1.092933
C12	H36	1.089250
C12	H35	1.093115
C13	H38	1.087864
C13	H39	1.093071
C13	H40	1.093031
C14	H42	1.090783
C14	C15	1.489266
C14	H41	1.089437
C15	C17	1.354140
C15	C16	1.431325
C16	H43	1.078133
C16	C18	1.353660
C17	H44	1.077035
C18	C19	1.489244
C19	H46	1.094679
C19	C20	1.504194
C19	H45	1.094605
C20	C21	1.389151
C20	C22	1.391525
C21	H47	1.083529
C21	C23	1.388053
C22	C24	1.385535
C22	H48	1.083645
C23	H49	1.082105
C23	C25	1.385994
C24	H50	1.082120
C24	C25	1.388047
C25	H51	1.081969

Total SCF energy

	Value	Units
Total Energy	-1079.72937086	Eh
Nuclear Repulsion	2167.24945784	Eh
Electronic Energy	-3246.97882869	Eh
One Electron Energy	-5773.00718729	Eh
Two Electron Energy	2526.02835860	Eh
Potential Energy	-2154.64552741	Eh
Kinetic Energy	1074.91615655	Eh
Virial Ratio	2.00447776
Dispersion correction	-0.026433830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.42340	-15.83357	-0.41018
y	-10.82461	10.44030	-0.38431
z	3.16729	-3.67218	-0.50489
μ [Debye]			1.92044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72937086	Eh
Final Single Point Energy	-1079.75580469
Nuclear Repulsion	2167.24945784	Eh
Dispersion correction	-0.026433830	Eh

Report data

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