Bioallethrin_CONF232_gas

Title:	Bioallethrin_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453887
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_CONF232_gas
O	-0.161424	0.401757	0.854435
O	0.159834	-0.461638	2.897049
O	-3.667922	2.441892	-1.180577
C	2.190704	-1.442517	0.081954
C	2.581669	0.006599	0.105451
C	1.913605	-0.605018	1.317386
C	3.263563	-2.495362	0.229241
C	1.076123	-1.878453	-0.838611
C	3.987596	0.450897	0.201259
C	0.561677	-0.228238	1.788316
C	4.624070	1.260729	-0.647697
C	-1.499147	0.804508	1.154946
C	4.010804	1.850823	-1.880895
C	6.053832	1.649203	-0.417030
C	-1.832693	2.066880	0.369554
C	-2.483836	-0.232172	0.666839
C	-3.357169	0.280221	-0.210517
C	-3.053112	1.701670	-0.456437
C	-2.425594	-1.631737	1.159983
C	-4.467759	-0.422527	-0.924204
C	-3.954616	-1.149477	-2.131874
C	-4.034650	-2.459902	-2.316148
H	1.934177	0.645219	-0.483807
H	2.562051	-0.828373	2.157783
H	4.048908	-2.205837	0.925580
H	2.833888	-3.432120	0.587882
H	3.737777	-2.691607	-0.733945
H	0.565640	-2.759049	-0.441752
H	0.329830	-1.107765	-1.014008
H	1.492006	-2.157426	-1.808139
H	4.547297	0.083047	1.056364
H	-1.600708	0.947622	2.233676
H	4.585698	1.566942	-2.765539
H	4.028539	2.942428	-1.838950
H	2.982475	1.540678	-2.049940
H	6.156755	2.733746	-0.331004
H	6.684515	1.343400	-1.255558
H	6.461055	1.202535	0.489061
H	-1.012745	2.358623	-0.288957
H	-2.048556	2.923797	1.008694
H	-1.565547	-2.153563	0.733838
H	-2.308651	-1.664030	2.243279
H	-3.313146	-2.196563	0.882329
H	-5.207966	0.320591	-1.232691
H	-4.974813	-1.121472	-0.255409
H	-3.481040	-0.531388	-2.888267
H	-3.640380	-2.932270	-3.205289
H	-4.498634	-3.112539	-1.586207

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	C10	1.338620
O1	C12	1.428992
O2	C10	1.202182
O3	C18	1.204283
C4	C5	1.501114
C4	C8	1.509891
C4	C6	1.518052
C4	C7	1.510365
C5	C6	1.513001
C5	H23	1.083654
C5	C9	1.477569
C6	C10	1.480354
C6	H24	1.084729
C7	H26	1.091219
C7	H25	1.088797
C7	H27	1.091384
C8	H30	1.091224
C8	H28	1.092492
C8	H29	1.087050
C9	H31	1.086178
C9	C11	1.334786
C11	C14	1.499446
C11	C13	1.498360
C12	C15	1.523705
C12	H32	1.092911
C12	C16	1.510816
C13	H34	1.092555
C13	H35	1.087302
C13	H33	1.092560
C14	H36	1.092807
C14	H38	1.089194
C14	H37	1.092889
C15	H40	1.090598
C15	H39	1.091359
C15	C18	1.518243
C16	C17	1.339780
C16	C19	1.485047
C17	C20	1.495531
C17	C18	1.474261
C19	H42	1.090068
C19	H43	1.088057
C19	H41	1.092512
C20	H44	1.093295
C20	H45	1.092206
C20	C21	1.500080
C21	C22	1.325736
C21	H46	1.085559
C22	H47	1.081273
C22	H48	1.083527

Total SCF energy

	Value	Units
Total Energy	-965.40359833	Eh
Nuclear Repulsion	1824.26807533	Eh
Electronic Energy	-2789.67167365	Eh
One Electron Energy	-4934.28154866	Eh
Two Electron Energy	2144.60987501	Eh
Potential Energy	-1926.45305965	Eh
Kinetic Energy	961.04946132	Eh
Virial Ratio	2.00453061
Dispersion correction	-0.023799042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.16097	-17.22205	0.93892
y	-9.45495	8.70742	-0.74753
z	-9.06625	8.86956	-0.19669
μ [Debye]			3.09125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40359833	Eh
Final Single Point Energy	-965.42739737
Nuclear Repulsion	1824.26807533	Eh
Dispersion correction	-0.023799042	Eh

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