Bioresmethrin_CONF380_gas

Title:	Bioresmethrin_CONF380_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454388
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF380_gas
O	-1.215259	1.659043	1.246908
O	-0.790716	-0.442456	1.888636
O	2.268982	2.030225	-1.491996
C	-3.352389	-0.999378	0.170690
C	-3.689547	-1.057714	1.628610
C	-2.965203	0.148456	1.091042
C	-2.299475	-1.935597	-0.371319
C	-4.444800	-0.692453	-0.824327
C	-5.073781	-0.909870	2.149901
C	-1.553082	0.385977	1.459747
C	-6.014306	-1.854214	2.100390
C	-7.374406	-1.636545	2.691560
C	-5.798388	-3.198452	1.474328
C	0.145429	2.033813	1.484766
C	1.020938	1.733373	0.320252
C	1.516505	0.463910	-0.121112
C	1.515452	2.635876	-0.559438
C	2.263849	0.706827	-1.222833
C	3.057975	-0.177105	-2.114087
C	4.546100	0.058674	-2.005997
C	5.217441	-0.239043	-0.823849
C	5.268923	0.573823	-3.073334
C	6.582572	-0.033593	-0.715052
C	6.637243	0.783848	-2.967745
C	7.298013	0.479392	-1.788859
H	-3.050127	-1.722611	2.204566
H	-3.553029	1.050555	0.957868
H	-1.565028	-2.222796	0.376448
H	-2.775564	-2.847280	-0.738442
H	-1.767150	-1.483275	-1.210655
H	-4.022389	-0.259322	-1.732631
H	-4.973999	-1.604668	-1.107226
H	-5.184698	0.003383	-0.431500
H	-5.314893	0.033271	2.632353
H	-8.155896	-1.765836	1.938600
H	-7.481198	-0.640658	3.119814
H	-7.580014	-2.364315	3.480463
H	-5.927251	-3.993506	2.213235
H	-4.808128	-3.308011	1.036539
H	-6.536632	-3.384107	0.690110
H	0.517546	1.552419	2.390454
H	0.112493	3.108539	1.662667
H	1.333265	-0.495649	0.332413
H	1.416729	3.707138	-0.634874
H	2.739315	-0.048284	-3.152444
H	2.824555	-1.210324	-1.847953
H	4.662771	-0.631081	0.020822
H	4.758494	0.815116	-3.998042
H	7.090787	-0.274642	0.209520
H	7.185863	1.187296	-3.808843
H	8.364616	0.640567	-1.704544

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	1.431258
O1	C10	1.334212
O2	C10	1.204761
O3	C18	1.350503
O3	C17	1.343237
C4	C6	1.521343
C4	C8	1.509180
C4	C5	1.497534
C4	C7	1.509605
C5	C6	1.506154
C5	C9	1.486508
C5	H26	1.087507
C6	C10	1.478663
C6	H27	1.084923
C7	H29	1.092065
C7	H28	1.086762
C7	H30	1.091994
C8	H32	1.091888
C8	H31	1.091352
C8	H33	1.089013
C9	H34	1.086467
C9	C11	1.333726
C11	C12	1.498911
C11	C13	1.498516
C12	H35	1.092882
C12	H37	1.092837
C12	H36	1.089310
C13	H39	1.088245
C13	H40	1.092918
C13	H38	1.093023
C14	H41	1.091092
C14	H42	1.089848
C14	C15	1.487573
C15	C17	1.353850
C15	C16	1.432454
C16	H43	1.077040
C16	C18	1.353263
C17	H44	1.078443
C18	C19	1.485364
C19	C20	1.510560
C19	H45	1.093766
C19	H46	1.092178
C20	C22	1.388186
C20	C21	1.391693
C21	C23	1.384785
C21	H47	1.083892
C22	C24	1.388366
C22	H48	1.083441
C23	H49	1.082229
C23	C25	1.388550
C24	H50	1.082220
C24	C25	1.385310
C25	H51	1.082002

Total SCF energy

	Value	Units
Total Energy	-1079.73275375	Eh
Nuclear Repulsion	2047.68068137	Eh
Electronic Energy	-3127.41343512	Eh
One Electron Energy	-5533.71716088	Eh
Two Electron Energy	2406.30372577	Eh
Potential Energy	-2154.64303678	Eh
Kinetic Energy	1074.91028303	Eh
Virial Ratio	2.00448639
Dispersion correction	-0.023159105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.89641	29.37062	-0.52579
y	-15.31822	15.39223	0.07401
z	2.38317	-2.66661	-0.28344
μ [Debye]			1.52989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73275375	Eh
Final Single Point Energy	-1079.75591285
Nuclear Repulsion	2047.68068137	Eh
Dispersion correction	-0.023159105	Eh

Report data

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