Bioallethrin_S_CONF224_gas

Title:	Bioallethrin_S_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454125
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_CONF224_gas
O	-0.493682	-0.035848	-0.194477
O	0.690297	-1.915033	-0.442551
O	-4.710060	-1.672952	0.889353
C	2.698686	-0.418220	1.456195
C	3.172778	-0.325860	0.037587
C	1.751114	0.069878	0.374671
C	2.529594	-1.787304	2.068395
C	3.153128	0.620592	2.453438
C	4.119506	0.708627	-0.426286
C	0.633703	-0.755970	-0.126018
C	5.286811	0.499213	-1.038479
C	-1.657142	-0.697184	-0.687360
C	6.141519	1.649411	-1.480250
C	5.859169	-0.853527	-1.335519
C	-2.344283	-1.595112	0.335092
C	-2.673690	0.362310	-1.021998
C	-3.869044	0.099919	-0.478925
C	-3.790094	-1.131013	0.334036
C	-2.304486	1.508862	-1.890931
C	-5.131244	0.879724	-0.607283
C	-5.212931	2.087773	0.282831
C	-4.265221	2.542999	1.090015
H	3.241678	-1.285752	-0.462921
H	1.540648	1.133614	0.400526
H	1.760224	-1.776583	2.843028
H	2.260977	-2.548514	1.340797
H	3.465122	-2.091961	2.540645
H	4.143859	0.370339	2.836535
H	3.211522	1.621654	2.028409
H	2.468258	0.662239	3.301984
H	3.822428	1.739574	-0.255767
H	-1.393922	-1.258646	-1.590184
H	5.691662	2.612358	-1.241429
H	7.126716	1.612747	-1.008633
H	6.312097	1.618766	-2.559299
H	6.822918	-0.976100	-0.835474
H	5.222896	-1.676407	-1.019614
H	6.049335	-0.969811	-2.404853
H	-1.927020	-1.445579	1.333719
H	-2.263026	-2.657484	0.109542
H	-1.584898	2.155542	-1.386191
H	-3.167542	2.116251	-2.155349
H	-1.825831	1.164426	-2.810152
H	-5.278663	1.198372	-1.644673
H	-5.975859	0.222882	-0.379885
H	-6.159031	2.618150	0.238034
H	-4.427320	3.424548	1.694460
H	-3.302030	2.058465	1.186412

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	1.339500
O1	C12	1.426162
O2	C10	1.202840
O3	C18	1.203500
C4	C6	1.518495
C4	C5	1.498580
C4	C7	1.509229
C4	C8	1.510014
C5	C6	1.513725
C5	H23	1.084734
C5	C9	1.477036
C6	H24	1.084665
C6	C10	1.476930
C7	H27	1.091352
C7	H25	1.091834
C7	H26	1.086736
C8	H29	1.089121
C8	H30	1.091243
C8	H28	1.091301
C9	H31	1.086363
C9	C11	1.334629
C11	C13	1.499548
C11	C14	1.498577
C12	C16	1.505948
C12	H32	1.095270
C12	C15	1.524416
C13	H35	1.092878
C13	H34	1.092877
C13	H33	1.089346
C14	H38	1.092319
C14	H36	1.092649
C14	H37	1.087093
C15	H39	1.092577
C15	H40	1.089087
C15	C18	1.518472
C16	C19	1.485240
C16	C17	1.338898
C17	C18	1.477272
C17	C20	1.489201
C19	H41	1.091222
C19	H43	1.092114
C19	H42	1.087982
C20	C21	1.502783
C20	H44	1.095193
C20	H45	1.093858
C21	H46	1.085547
C21	C22	1.325493
C22	H47	1.081091
C22	H48	1.082498

Total SCF energy

	Value	Units
Total Energy	-965.40716264	Eh
Nuclear Repulsion	1780.07429959	Eh
Electronic Energy	-2745.48146223	Eh
One Electron Energy	-4846.17620535	Eh
Two Electron Energy	2100.69474312	Eh
Potential Energy	-1926.45730686	Eh
Kinetic Energy	961.05014422	Eh
Virial Ratio	2.00453360
Dispersion correction	-0.022204587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.92470	-22.74099	1.18371
y	9.52971	-8.28422	1.24549
z	0.40425	-1.01736	-0.61312
μ [Debye]			4.63718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40716264	Eh
Final Single Point Energy	-965.42936723
Nuclear Repulsion	1780.07429959	Eh
Dispersion correction	-0.022204587	Eh

Report data

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