Bioresmethrin_CONF90_gas

Title:	Bioresmethrin_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454442
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_CONF90_gas
O	-1.766804	2.349595	0.873179
O	-2.126539	1.695429	-1.236796
O	2.548018	2.519223	0.644350
C	-3.985944	-0.439789	0.110101
C	-2.651538	-1.029298	-0.228626
C	-2.727031	0.259863	0.577300
C	-4.817877	0.138025	-1.009251
C	-4.827488	-1.065030	1.197893
C	-2.119709	-2.259515	0.381719
C	-2.197667	1.489421	-0.051419
C	-1.325240	-3.162625	-0.201424
C	-0.889245	-4.391240	0.541242
C	-0.802880	-3.074424	-1.603898
C	-0.977272	3.460994	0.428409
C	0.429969	3.028362	0.219709
C	0.962418	2.282819	-0.880376
C	1.448076	3.136844	1.105518
C	2.244124	1.991446	-0.561236
C	3.263240	1.135701	-1.216250
C	3.478134	-0.172521	-0.485839
C	4.762090	-0.646822	-0.249612
C	2.395150	-0.930945	-0.049232
C	4.965832	-1.852732	0.406749
C	2.595237	-2.132639	0.610439
C	3.882057	-2.599524	0.840306
H	-2.357177	-0.856426	-1.257407
H	-2.521438	0.178013	1.638593
H	-5.459080	0.941685	-0.641674
H	-4.216613	0.536528	-1.821891
H	-5.466301	-0.637796	-1.420268
H	-5.551657	-0.342700	1.578176
H	-5.382725	-1.920389	0.809012
H	-4.240832	-1.411264	2.047819
H	-2.409376	-2.446686	1.411240
H	0.200585	-4.472600	0.568967
H	-1.250679	-5.295622	0.045012
H	-1.254384	-4.405595	1.567334
H	0.290123	-3.058117	-1.604037
H	-1.142386	-2.194784	-2.145020
H	-1.100387	-3.952570	-2.181726
H	-1.043575	4.194210	1.231662
H	-1.404593	3.901784	-0.472881
H	0.441224	1.986817	-1.775351
H	1.525793	3.609041	2.071788
H	4.215115	1.666080	-1.306533
H	2.924721	0.938569	-2.236719
H	5.615376	-0.064284	-0.576789
H	1.384269	-0.574231	-0.209829
H	5.973926	-2.203776	0.584991
H	1.739258	-2.698854	0.955025
H	4.037899	-3.536000	1.359702

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	1.434011
O1	C10	1.334325
O2	C10	1.205246
O3	C18	1.350680
O3	C17	1.343132
C4	C6	1.514150
C4	C7	1.509613
C4	C5	1.497630
C4	C8	1.510766
C5	C9	1.472684
C5	H26	1.083939
C5	C6	1.522219
C6	H27	1.084117
C6	C10	1.478961
C7	H30	1.091461
C7	H29	1.086603
C7	H28	1.091844
C8	H33	1.089228
C8	H32	1.091401
C8	H31	1.091236
C9	H34	1.085750
C9	C11	1.336729
C11	C13	1.499191
C11	C12	1.500380
C12	H35	1.093214
C12	H37	1.089219
C12	H36	1.093062
C13	H38	1.093125
C13	H39	1.087126
C13	H40	1.092491
C14	C15	1.486961
C14	H41	1.089595
C14	H42	1.090515
C15	C17	1.353871
C15	C16	1.431616
C16	C18	1.352597
C16	H43	1.077145
C17	H44	1.078280
C18	C19	1.483220
C19	H45	1.093398
C19	H46	1.093075
C19	C20	1.513646
C20	C22	1.392367
C20	C21	1.388995
C21	C23	1.387998
C21	H47	1.083740
C22	H48	1.083936
C22	C24	1.385377
C23	C25	1.385727
C23	H49	1.082246
C24	C25	1.388066
C24	H50	1.082607
C25	H51	1.082149

Total SCF energy

	Value	Units
Total Energy	-1079.73185409	Eh
Nuclear Repulsion	2175.42467726	Eh
Electronic Energy	-3255.15653135	Eh
One Electron Energy	-5789.07377014	Eh
Two Electron Energy	2533.91723878	Eh
Potential Energy	-2154.64360386	Eh
Kinetic Energy	1074.91174977	Eh
Virial Ratio	2.00448419
Dispersion correction	-0.025140837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.39635	15.37787	-0.01848
y	-20.70111	20.41313	-0.28798
z	-1.75910	2.11438	0.35528
μ [Debye]			1.16340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73185409	Eh
Final Single Point Energy	-1079.75699493
Nuclear Repulsion	2175.42467726	Eh
Dispersion correction	-0.025140837	Eh

Report data

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