Bioallethrin_CONF188_gas

Title:	Bioallethrin_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453875
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_CONF188_gas
O	-0.295265	0.009289	0.859369
O	0.576046	-1.891015	0.044122
O	-4.707403	1.259990	1.309495
C	2.995823	-0.987444	1.863939
C	3.297533	-0.765374	0.422195
C	2.002610	-0.226681	0.998008
C	3.709641	-0.155406	2.902588
C	2.685601	-2.387272	2.335460
C	4.353627	0.168901	-0.042929
C	0.718407	-0.820157	0.575886
C	4.351679	0.789723	-1.223260
C	-1.630280	-0.401276	0.561860
C	3.250323	0.635768	-2.227107
C	5.469461	1.699366	-1.633421
C	-2.588154	0.115888	1.627138
C	-2.114068	0.217269	-0.727635
C	-3.277271	0.862956	-0.567585
C	-3.689096	0.813819	0.848629
C	-1.349407	0.033899	-1.987371
C	-4.109186	1.538268	-1.604174
C	-4.904310	0.616449	-2.484953
C	-4.895385	-0.708703	-2.464654
H	3.151913	-1.645000	-0.199959
H	1.963770	0.840823	1.181798
H	4.678874	-0.594024	3.148667
H	3.882838	0.869060	2.573462
H	3.125596	-0.110497	3.823078
H	2.025795	-2.370634	3.204904
H	2.215456	-2.997757	1.568954
H	3.609384	-2.884382	2.635025
H	5.196235	0.330352	0.622746
H	-1.663746	-1.491115	0.480156
H	3.644538	0.275212	-3.180576
H	2.778749	1.600173	-2.433809
H	2.473368	-0.055548	-1.906797
H	6.232110	1.786607	-0.860765
H	5.097760	2.703158	-1.854005
H	5.954315	1.340720	-2.544679
H	-2.095074	0.839584	2.279165
H	-2.996942	-0.668172	2.264632
H	-1.881116	0.432149	-2.848587
H	-0.377069	0.528666	-1.927583
H	-1.149264	-1.023504	-2.166768
H	-3.480787	2.171497	-2.239357
H	-4.803044	2.221864	-1.106868
H	-5.544494	1.121625	-3.201479
H	-5.512191	-1.279128	-3.145314
H	-4.285971	-1.275654	-1.772850

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	1.428055
O1	C10	1.340102
O2	C10	1.204067
O3	C18	1.203501
C4	C8	1.509334
C4	C5	1.489621
C4	C6	1.521535
C4	C7	1.510171
C5	H23	1.087209
C5	C6	1.516106
C5	C9	1.484771
C6	H24	1.083906
C6	C10	1.476339
C7	H25	1.091949
C7	H27	1.091067
C7	H26	1.089886
C8	H30	1.090978
C8	H28	1.091583
C8	H29	1.086858
C9	H31	1.085900
C9	C11	1.333644
C11	C14	1.498372
C11	C13	1.498131
C12	C16	1.509783
C12	H32	1.093410
C12	C15	1.523088
C13	H35	1.088198
C13	H33	1.092936
C13	H34	1.093245
C14	H36	1.089147
C14	H37	1.092894
C14	H38	1.092750
C15	H40	1.090072
C15	C18	1.518307
C15	H39	1.091789
C16	C17	1.339988
C16	C19	1.485014
C17	C20	1.490854
C17	C18	1.475695
C19	H43	1.091028
C19	H42	1.092616
C19	H41	1.087663
C20	H45	1.093643
C20	H44	1.095135
C20	C21	1.502579
C21	H46	1.085563
C21	C22	1.325338
C22	H48	1.082318
C22	H47	1.081264

Total SCF energy

	Value	Units
Total Energy	-965.40545613	Eh
Nuclear Repulsion	1806.33403006	Eh
Electronic Energy	-2771.73948619	Eh
One Electron Energy	-4898.64686854	Eh
Two Electron Energy	2126.90738234	Eh
Potential Energy	-1926.44648742	Eh
Kinetic Energy	961.04103129	Eh
Virial Ratio	2.00454135
Dispersion correction	-0.023466141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.56011	-19.17817	1.38194
y	0.35586	-0.14800	0.20786
z	-6.60103	6.08846	-0.51258
μ [Debye]			3.78353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40545613	Eh
Final Single Point Energy	-965.42892227
Nuclear Repulsion	1806.33403006	Eh
Dispersion correction	-0.023466141	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License