Bioallethrin_CONF194_gas

Title:	Bioallethrin_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453877
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_CONF194_gas
O	-0.512627	-0.069684	0.244422
O	0.646164	1.186309	1.684550
O	-4.620428	2.031140	0.032629
C	2.765317	1.195944	-0.622381
C	3.156191	0.179346	0.405317
C	1.759673	0.150880	-0.165735
C	3.284657	1.030372	-2.030095
C	2.625517	2.639095	-0.205373
C	4.089063	-0.934870	0.102281
C	0.613110	0.496331	0.699713
C	5.401019	-0.918829	0.340636
C	-1.707408	0.182680	0.982483
C	6.114784	0.253737	0.940465
C	6.266995	-2.098506	0.019131
C	-2.333307	1.544279	0.699656
C	-2.735021	-0.822476	0.534570
C	-3.884098	-0.239415	0.170097
C	-3.752845	1.228152	0.262876
C	-2.424083	-2.273910	0.565816
C	-5.141400	-0.898303	-0.303241
C	-4.999169	-1.412789	-1.704690
C	-5.166453	-2.677077	-2.067616
H	3.201000	0.566978	1.419341
H	1.550753	-0.626898	-0.892683
H	3.351854	-0.013707	-2.332687
H	2.638133	1.546199	-2.741878
H	4.285479	1.456944	-2.117906
H	2.308046	2.755176	0.827446
H	3.586910	3.144020	-0.318422
H	1.906620	3.162300	-0.838947
H	3.659231	-1.828040	-0.342193
H	-1.502213	0.055715	2.050579
H	5.461789	1.105977	1.117968
H	6.923615	0.587155	0.285636
H	6.579661	-0.018027	1.891482
H	6.768151	-2.474911	0.914303
H	7.055103	-1.825548	-0.687015
H	5.697445	-2.919463	-0.414742
H	-1.815435	2.063374	-0.109709
H	-2.325604	2.211107	1.561249
H	-1.691368	-2.523785	-0.203340
H	-1.985130	-2.557636	1.524460
H	-3.305662	-2.886444	0.392608
H	-5.950220	-0.163381	-0.264253
H	-5.423202	-1.714916	0.366156
H	-4.737162	-0.672890	-2.454473
H	-5.050775	-2.992237	-3.095428
H	-5.431820	-3.446439	-1.352068

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	1.339756
O1	C12	1.426858
O2	C10	1.202941
O3	C18	1.204369
C4	C7	1.509565
C4	C8	1.508683
C4	C6	1.520528
C4	C5	1.497470
C5	C9	1.484439
C5	C6	1.509031
C5	H23	1.086513
C6	H24	1.084915
C6	C10	1.477479
C7	H27	1.091476
C7	H26	1.091195
C7	H25	1.089118
C8	H29	1.091790
C8	H28	1.086728
C8	H30	1.091775
C9	C11	1.333529
C9	H31	1.086308
C11	C13	1.498054
C11	C14	1.498305
C12	C15	1.525022
C12	H32	1.095013
C12	C16	1.505640
C13	H33	1.088220
C13	H34	1.092784
C13	H35	1.092886
C14	H36	1.092781
C14	H37	1.092823
C14	H38	1.089313
C15	H40	1.089523
C15	C18	1.518486
C15	H39	1.092118
C16	C17	1.339096
C16	C19	1.484695
C17	C18	1.476343
C17	C20	1.496326
C19	H41	1.091288
C19	H42	1.091869
C19	H43	1.087373
C20	C21	1.499662
C20	H45	1.092868
C20	H44	1.093536
C21	H46	1.085483
C21	C22	1.325942
C22	H47	1.081251
C22	H48	1.083673

Total SCF energy

	Value	Units
Total Energy	-965.40664634	Eh
Nuclear Repulsion	1769.66437160	Eh
Electronic Energy	-2735.07101794	Eh
One Electron Energy	-4825.35711238	Eh
Two Electron Energy	2090.28609444	Eh
Potential Energy	-1926.45682846	Eh
Kinetic Energy	961.05018212	Eh
Virial Ratio	2.00453302
Dispersion correction	-0.022329757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.98268	-22.71113	1.27155
y	-7.60876	6.33204	-1.27672
z	-6.15284	5.89297	-0.25986
μ [Debye]			4.62746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40664634	Eh
Final Single Point Energy	-965.4289761
Nuclear Repulsion	1769.6643716	Eh
Dispersion correction	-0.022329757	Eh

Report data

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