Bioallethrin_CONF430_gas

Title:	Bioallethrin_CONF430_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453903
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_CONF430_gas
O	-0.181997	-0.246674	0.717307
O	0.105583	0.204616	2.884707
O	-3.869961	2.302979	-0.285932
C	2.786262	-1.167872	0.864250
C	2.634441	0.149071	0.164068
C	2.030236	-0.033411	1.533680
C	4.122700	-1.505830	1.479377
C	2.067551	-2.377601	0.320922
C	3.770787	1.090267	-0.014108
C	0.573507	-0.017474	1.799923
C	4.686198	0.996205	-0.979160
C	-1.597701	-0.196607	0.903448
C	4.685377	-0.096025	-2.004160
C	5.789282	2.000527	-1.116283
C	-2.147947	1.219542	1.044425
C	-2.246247	-0.748995	-0.340435
C	-3.142196	0.099472	-0.859315
C	-3.168403	1.349142	-0.070864
C	-1.903179	-2.112306	-0.822309
C	-4.071014	-0.100113	-2.012690
C	-5.377307	-0.667718	-1.535271
C	-6.517421	0.005441	-1.484541
H	1.912208	0.143450	-0.647627
H	2.568942	0.425852	2.355868
H	4.003274	-2.237216	2.280474
H	4.789802	-1.936040	0.729660
H	4.623084	-0.631929	1.893337
H	1.807992	-3.073728	1.120965
H	1.155507	-2.126073	-0.213614
H	2.719846	-2.909950	-0.374365
H	3.839472	1.917238	0.686928
H	-1.864786	-0.814221	1.767289
H	4.569632	0.316716	-3.009688
H	3.891483	-0.824199	-1.848398
H	5.637282	-0.632710	-1.998819
H	5.729947	2.520422	-2.075635
H	6.767849	1.515229	-1.085204
H	5.760258	2.750673	-0.327202
H	-1.370766	1.975250	0.916537
H	-2.607701	1.401566	2.015430
H	-2.545051	-2.435898	-1.639278
H	-0.870602	-2.154012	-1.172908
H	-1.989491	-2.842951	-0.015111
H	-3.622383	-0.765824	-2.754376
H	-4.241906	0.858660	-2.504993
H	-5.347546	-1.695512	-1.185136
H	-7.426020	-0.449901	-1.114856
H	-6.582105	1.037541	-1.804454

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	1.428766
O1	C10	1.339917
O2	C10	1.202095
O3	C18	1.203430
C4	C6	1.518787
C4	C7	1.509524
C4	C8	1.508375
C4	C5	1.499214
C5	C6	1.508045
C5	H23	1.086509
C5	C9	1.486230
C6	H24	1.084952
C6	C10	1.480945
C7	H26	1.091871
C7	H25	1.091304
C7	H27	1.088784
C8	H29	1.086655
C8	H30	1.091929
C8	H28	1.091802
C9	H31	1.086301
C9	C11	1.333473
C11	C14	1.498085
C11	C13	1.497862
C12	H32	1.094990
C12	C16	1.507644
C12	C15	1.525819
C13	H34	1.088470
C13	H35	1.092787
C13	H33	1.093087
C14	H36	1.092780
C14	H37	1.092737
C14	H38	1.089133
C15	C18	1.517233
C15	H39	1.091540
C15	H40	1.089659
C16	C19	1.486107
C16	C17	1.338603
C17	C20	1.494259
C17	C18	1.477842
C19	H43	1.092182
C19	H42	1.091272
C19	H41	1.088186
C20	H45	1.091243
C20	H44	1.092950
C20	C21	1.502167
C21	H46	1.086205
C21	C22	1.324982
C22	H48	1.082478
C22	H47	1.081460

Total SCF energy

	Value	Units
Total Energy	-965.40176406	Eh
Nuclear Repulsion	1800.97842758	Eh
Electronic Energy	-2766.38019164	Eh
One Electron Energy	-4887.83704583	Eh
Two Electron Energy	2121.45685419	Eh
Potential Energy	-1926.45248250	Eh
Kinetic Energy	961.05071844	Eh
Virial Ratio	2.00452738
Dispersion correction	-0.023766838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.41149	-19.15612	1.25537
y	-9.97664	8.55877	-1.41786
z	-9.77279	8.92733	-0.84545
μ [Debye]			5.27145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40176406	Eh
Final Single Point Energy	-965.4255309
Nuclear Repulsion	1800.97842758	Eh
Dispersion correction	-0.023766838	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License