Bioallethrin_CONF287_gas

Title:	Bioallethrin_CONF287_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453893
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF287_gas
O	-0.038761	0.436365	0.483595
O	0.476679	-0.147356	2.584925
O	-3.757619	2.374327	-1.323448
C	2.186536	-1.608925	-0.219402
C	2.600033	-0.199674	-0.486115
C	2.055966	-0.565109	0.878695
C	3.251338	-2.654024	0.016247
C	0.967315	-2.158953	-0.919797
C	4.027637	0.185053	-0.639870
C	0.765959	-0.086032	1.419400
C	4.567464	1.328285	-0.215131
C	-1.321677	0.934048	0.870276
C	3.790569	2.390641	0.500223
C	6.018428	1.634298	-0.431410
C	-1.713950	2.090764	-0.039727
C	-2.392073	-0.111097	0.657995
C	-3.369570	0.330670	-0.145170
C	-3.062045	1.694097	-0.613795
C	-2.307687	-1.437674	1.320409
C	-4.598922	-0.398937	-0.586833
C	-4.293437	-1.347143	-1.708184
C	-4.480558	-2.658751	-1.661860
H	1.907338	0.357603	-1.111042
H	2.792481	-0.660658	1.668303
H	4.117063	-2.254763	0.544045
H	2.852975	-3.477796	0.610376
H	3.601754	-3.069506	-0.930847
H	0.475255	-2.920964	-0.311752
H	0.233019	-1.395747	-1.166265
H	1.266790	-2.635912	-1.854932
H	4.665093	-0.519016	-1.167250
H	-1.290891	1.229904	1.922063
H	4.193709	2.559059	1.502106
H	2.734099	2.152387	0.600358
H	3.868663	3.344232	-0.027640
H	6.527122	1.809311	0.519845
H	6.144842	2.544206	-1.022997
H	6.536431	0.825411	-0.944850
H	-0.994244	2.223908	-0.849475
H	-1.787238	3.044302	0.484183
H	-1.511950	-2.039817	0.876518
H	-2.069865	-1.333792	2.378856
H	-3.232347	-2.001075	1.217565
H	-5.336659	0.335552	-0.921007
H	-5.045461	-0.941684	0.249333
H	-3.884356	-0.897595	-2.607590
H	-4.239965	-3.295776	-2.501663
H	-4.890299	-3.146745	-0.785421

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	C12	1.429365
O1	C10	1.340225
O2	C10	1.202453
O3	C18	1.204219
C4	C6	1.520663
C4	C7	1.510485
C4	C5	1.492683
C4	C8	1.509829
C5	C6	1.514020
C5	H23	1.086700
C5	C9	1.486509
C6	C10	1.478511
C6	H24	1.084004
C7	H26	1.091001
C7	H25	1.089706
C7	H27	1.091972
C8	H30	1.091628
C8	H28	1.092018
C8	H29	1.087392
C9	C11	1.333715
C9	H31	1.086367
C11	C13	1.497964
C11	C14	1.498572
C12	C15	1.523147
C12	H32	1.093039
C12	C16	1.511006
C13	H35	1.092737
C13	H34	1.087622
C13	H33	1.093003
C14	H37	1.092652
C14	H38	1.089149
C14	H36	1.092834
C15	H40	1.090453
C15	H39	1.091511
C15	C18	1.517979
C16	C17	1.340049
C16	C19	1.485167
C17	C20	1.496228
C17	C18	1.474149
C19	H42	1.089799
C19	H41	1.092160
C19	H43	1.087655
C20	H44	1.093345
C20	C21	1.499948
C20	H45	1.092312
C21	C22	1.325698
C21	H46	1.085528
C22	H47	1.081182
C22	H48	1.083592

Total SCF energy

	Value	Units
Total Energy	-965.40264037	Eh
Nuclear Repulsion	1833.20108833	Eh
Electronic Energy	-2798.60372870	Eh
One Electron Energy	-4952.20501554	Eh
Two Electron Energy	2153.60128684	Eh
Potential Energy	-1926.45070471	Eh
Kinetic Energy	961.04806434	Eh
Virial Ratio	2.00453107
Dispersion correction	-0.024529823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.73749	-15.76614	0.97135
y	-9.55160	8.82157	-0.73002
z	-3.39440	3.40978	0.01537
μ [Debye]			3.08876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40264037	Eh
Final Single Point Energy	-965.42717019
Nuclear Repulsion	1833.20108833	Eh
Dispersion correction	-0.024529823	Eh

Report data

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