Bioallethrin_CONF75_gas

Title:	Bioallethrin_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453920
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_CONF75_gas
O	-0.422002	0.062993	0.961751
O	0.470344	-1.984230	1.170210
O	-4.795136	1.440588	0.886586
C	3.013261	-0.315440	1.985656
C	3.143759	-0.805861	0.584242
C	1.887488	-0.065320	0.993837
C	3.781218	0.916999	2.401605
C	2.847736	-1.320048	3.099207
C	4.098765	-0.196470	-0.377609
C	0.604130	-0.793263	1.058882
C	3.856055	0.048492	-1.666092
C	-1.757106	-0.446531	0.981841
C	2.549351	-0.254212	-2.334260
C	4.899906	0.653454	-2.555892
C	-2.679911	0.545095	1.678114
C	-2.295510	-0.556642	-0.424421
C	-3.439373	0.122894	-0.579630
C	-3.795884	0.802291	0.680801
C	-1.580584	-1.356601	-1.450640
C	-4.276434	0.249438	-1.805256
C	-3.759994	1.232887	-2.817246
C	-2.627039	1.918066	-2.751676
H	2.995127	-1.877961	0.474217
H	1.802989	0.960098	0.652785
H	4.790821	0.652545	2.723257
H	3.871108	1.644738	1.595043
H	3.287840	1.410384	3.240604
H	3.829774	-1.605141	3.481337
H	2.283293	-0.894591	3.931153
H	2.341655	-2.227259	2.778907
H	5.085543	0.040244	0.011191
H	-1.766746	-1.426047	1.466539
H	2.063485	0.663561	-2.676493
H	1.853973	-0.784193	-1.687199
H	2.707676	-0.869738	-3.223088
H	4.539388	1.580314	-3.009581
H	5.151339	-0.018646	-3.380029
H	5.818695	0.879703	-2.016025
H	-2.162907	1.482725	1.891544
H	-3.081256	0.176549	2.622477
H	-1.359742	-2.359506	-1.082443
H	-2.149774	-1.434534	-2.374711
H	-0.622056	-0.895391	-1.699484
H	-5.286684	0.550281	-1.512946
H	-4.390206	-0.725537	-2.291404
H	-4.405981	1.375745	-3.677704
H	-2.351195	2.609001	-3.536392
H	-1.941264	1.830842	-1.918944

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	1.339983
O1	C12	1.429168
O2	C10	1.203617
O3	C18	1.203443
C4	C6	1.521062
C4	C5	1.490471
C4	C8	1.508851
C4	C7	1.510522
C5	C6	1.514723
C5	C9	1.486120
C5	H23	1.087932
C6	H24	1.083946
C6	C10	1.476868
C7	H26	1.090058
C7	H27	1.091224
C7	H25	1.092105
C8	H28	1.091650
C8	H29	1.091670
C8	H30	1.087080
C9	C11	1.333830
C9	H31	1.086706
C11	C14	1.499116
C11	C13	1.498517
C12	C16	1.509827
C12	H32	1.092921
C12	C15	1.523052
C13	H35	1.092682
C13	H34	1.087712
C13	H33	1.093388
C14	H38	1.089412
C14	H37	1.092767
C14	H36	1.093104
C15	H40	1.090287
C15	C18	1.518611
C15	H39	1.091785
C16	C19	1.484648
C16	C17	1.339508
C17	C20	1.489578
C17	C18	1.475590
C19	H43	1.092435
C19	H41	1.090944
C19	H42	1.088098
C20	H44	1.093872
C20	C21	1.502666
C20	H45	1.095381
C21	C22	1.325653
C21	H46	1.085401
C22	H47	1.081323
C22	H48	1.082284

Total SCF energy

	Value	Units
Total Energy	-965.40549735	Eh
Nuclear Repulsion	1828.77811587	Eh
Electronic Energy	-2794.18361322	Eh
One Electron Energy	-4943.50944348	Eh
Two Electron Energy	2149.32583026	Eh
Potential Energy	-1926.44523323	Eh
Kinetic Energy	961.03973588	Eh
Virial Ratio	2.00454275
Dispersion correction	-0.024137421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.35145	-20.11501	1.23644
y	0.87864	-1.08889	-0.21025
z	-8.55310	7.95678	-0.59632
μ [Debye]			3.52988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40549735	Eh
Final Single Point Energy	-965.42963477
Nuclear Repulsion	1828.77811587	Eh
Dispersion correction	-0.024137421	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License