Bioallethrin_CONF25_gas

Title:	Bioallethrin_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453889
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_CONF25_gas
O	-0.504768	0.147916	0.975660
O	0.560658	-1.825485	0.985406
O	-5.063608	0.914990	1.249493
C	2.994867	-0.051503	1.873460
C	3.093630	-0.390854	0.418782
C	1.809785	0.213104	0.962810
C	3.700357	1.173821	2.406107
C	2.959527	-1.184219	2.870203
C	3.913218	0.372313	-0.537684
C	0.591531	-0.622376	0.980943
C	4.586507	-0.114239	-1.583461
C	-1.787350	-0.479297	0.963969
C	4.636257	-1.558663	-1.979954
C	5.377347	0.797278	-2.474048
C	-2.775616	0.311710	1.810256
C	-2.376457	-0.472762	-0.425853
C	-3.623513	0.017332	-0.434786
C	-3.991516	0.478571	0.916374
C	-1.602863	-1.001793	-1.577343
C	-4.559310	0.152197	-1.593681
C	-4.294750	1.412622	-2.362358
C	-3.949372	1.458128	-3.641355
H	3.003523	-1.452255	0.217534
H	1.630328	1.258183	0.736136
H	3.258412	1.483782	3.354333
H	4.755358	0.959421	2.584606
H	3.647817	2.026763	1.730948
H	2.496243	-2.083478	2.473300
H	3.977772	-1.437560	3.170359
H	2.414391	-0.893747	3.770473
H	3.963243	1.444477	-0.373183
H	-1.689735	-1.509667	1.315687
H	5.668330	-1.917517	-1.989250
H	4.254734	-1.690551	-2.995399
H	4.066153	-2.215986	-1.327853
H	5.321622	1.836986	-2.153917
H	5.020586	0.744730	-3.505864
H	6.431279	0.509030	-2.494817
H	-2.375805	1.298153	2.055167
H	-3.039426	-0.174391	2.749510
H	-0.759761	-0.345512	-1.804391
H	-1.186445	-1.984759	-1.352683
H	-2.209283	-1.072909	-2.477674
H	-5.583249	0.168615	-1.210076
H	-4.480760	-0.712175	-2.256735
H	-4.393961	2.336775	-1.801598
H	-3.766929	2.396688	-4.146316
H	-3.842039	0.559062	-4.236586

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	1.339869
O1	C12	1.427778
O2	C10	1.203513
O3	C18	1.204496
C4	C6	1.517801
C4	C7	1.510910
C4	C8	1.509235
C4	C5	1.496997
C5	H23	1.084063
C5	C6	1.519536
C5	C9	1.472744
C6	H24	1.084332
C6	C10	1.477328
C7	H27	1.089087
C7	H26	1.091264
C7	H25	1.091111
C8	H29	1.091374
C8	H30	1.091803
C8	H28	1.086660
C9	H31	1.085863
C9	C11	1.335552
C11	C13	1.498680
C11	C14	1.499812
C12	C16	1.509535
C12	H32	1.093113
C12	C15	1.522683
C13	H33	1.092720
C13	H34	1.092741
C13	H35	1.087349
C14	H36	1.089303
C14	H38	1.092836
C14	H37	1.093016
C15	C18	1.518315
C15	H39	1.092200
C15	H40	1.089994
C16	C19	1.484672
C16	C17	1.339933
C17	C20	1.495641
C17	C18	1.474382
C19	H41	1.092280
C19	H42	1.090916
C19	H43	1.087841
C20	H44	1.093560
C20	C21	1.499842
C20	H45	1.092222
C21	C22	1.325590
C21	H46	1.085520
C22	H47	1.081280
C22	H48	1.083577

Total SCF energy

	Value	Units
Total Energy	-965.40710337	Eh
Nuclear Repulsion	1779.69451652	Eh
Electronic Energy	-2745.10161988	Eh
One Electron Energy	-4845.33072575	Eh
Two Electron Energy	2100.22910587	Eh
Potential Energy	-1926.45175255	Eh
Kinetic Energy	961.04464918	Eh
Virial Ratio	2.00453928
Dispersion correction	-0.021790299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.60993	-23.13073	1.47920
y	0.07747	-0.11212	-0.03465
z	-9.33595	8.78815	-0.54780
μ [Debye]			4.01033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40710337	Eh
Final Single Point Energy	-965.42889367
Nuclear Repulsion	1779.69451652	Eh
Dispersion correction	-0.021790299	Eh

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