Bioallethrin_S_CONF155_gas

Title:	Bioallethrin_S_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454108
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_S_CONF155_gas
O	-0.413025	0.036899	-0.861282
O	0.603298	1.843245	-0.003165
O	-4.899513	-0.932827	-1.233762
C	3.032081	0.803793	-1.689019
C	3.197377	0.378524	-0.261753
C	1.896291	0.085290	-0.984329
C	2.942281	2.280069	-1.991429
C	3.727386	0.025389	-2.780941
C	4.065747	-0.742486	0.146037
C	0.661740	0.776043	-0.556424
C	4.986482	-0.731941	1.112933
C	-1.712418	0.529634	-0.528255
C	5.790368	-1.961008	1.419294
C	5.314843	0.455375	1.966840
C	-2.722708	0.093142	-1.581291
C	-2.206903	-0.080231	0.762546
C	-3.406947	-0.656886	0.614047
C	-3.845662	-0.555513	-0.791359
C	-1.405029	0.043507	2.007132
C	-4.289762	-1.280146	1.646667
C	-5.242851	-0.262151	2.205393
C	-6.540333	-0.222485	1.939713
H	3.117458	1.195563	0.447054
H	1.742695	-0.941834	-1.296727
H	3.942725	2.672166	-2.182650
H	2.343452	2.458673	-2.886625
H	2.507996	2.855753	-1.178546
H	4.765818	0.347122	-2.875473
H	3.733199	-1.048990	-2.602936
H	3.236848	0.195371	-3.740692
H	3.931190	-1.671269	-0.400726
H	-1.672753	1.617648	-0.429434
H	6.859623	-1.773086	1.293935
H	5.649856	-2.274674	2.456759
H	5.520890	-2.799346	0.778107
H	6.371237	0.716286	1.868016
H	4.736230	1.343498	1.724493
H	5.150211	0.229214	3.023018
H	-2.288998	-0.642877	-2.261207
H	-3.098561	0.914863	-2.191060
H	-1.155095	1.086874	2.205017
H	-0.457084	-0.491022	1.915993
H	-1.927963	-0.356192	2.873712
H	-4.849719	-2.099130	1.191868
H	-3.688573	-1.711037	2.451067
H	-4.802907	0.498899	2.843184
H	-7.178797	0.545541	2.354552
H	-7.008814	-0.949433	1.288755

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	1.429027
O1	C10	1.339549
O2	C10	1.203508
O3	C18	1.203615
C4	C7	1.509605
C4	C5	1.498421
C4	C8	1.510515
C4	C6	1.517516
C5	H23	1.084595
C5	C9	1.475474
C5	C6	1.516881
C6	H24	1.084513
C6	C10	1.477958
C7	H27	1.086644
C7	H26	1.091729
C7	H25	1.091418
C8	H29	1.089041
C8	H30	1.091166
C8	H28	1.091233
C9	C11	1.335197
C9	H31	1.086137
C11	C13	1.500232
C11	C14	1.498899
C12	C16	1.510834
C12	H32	1.093212
C12	C15	1.523186
C13	H34	1.092915
C13	H33	1.092857
C13	H35	1.089289
C14	H38	1.092595
C14	H37	1.087330
C14	H36	1.092616
C15	H40	1.090096
C15	C18	1.518477
C15	H39	1.091840
C16	C19	1.485701
C16	C17	1.339660
C17	C20	1.494697
C17	C18	1.475776
C19	H41	1.090981
C19	H43	1.088200
C19	H42	1.092075
C20	H45	1.092774
C20	C21	1.502287
C20	H44	1.091388
C21	C22	1.324998
C21	H46	1.086059
C22	H48	1.082439
C22	H47	1.081477

Total SCF energy

	Value	Units
Total Energy	-965.40617731	Eh
Nuclear Repulsion	1769.42770208	Eh
Electronic Energy	-2734.83387939	Eh
One Electron Energy	-4824.91879475	Eh
Two Electron Energy	2090.08491536	Eh
Potential Energy	-1926.44390226	Eh
Kinetic Energy	961.03772494	Eh
Virial Ratio	2.00454556
Dispersion correction	-0.021789355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.73089	-22.20476	1.52613
y	-0.28846	0.20232	-0.08614
z	5.81783	-5.38962	0.42821
μ [Debye]			4.03486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40617731	Eh
Final Single Point Energy	-965.42796667
Nuclear Repulsion	1769.42770208	Eh
Dispersion correction	-0.021789355	Eh

Report data

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