Bioallethrin_CONF60_gas

Title:	Bioallethrin_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453914
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_CONF60_gas
O	-0.247338	-0.000308	0.862852
O	0.648331	-1.984782	0.317398
O	-4.711472	1.174066	1.110173
C	3.051882	-0.812401	2.007988
C	3.353206	-0.789904	0.549241
C	2.051813	-0.190861	1.044544
C	3.757220	0.166595	2.916256
C	2.756880	-2.134530	2.673142
C	4.406999	0.077637	-0.036241
C	0.775916	-0.851082	0.701806
C	4.374543	0.593206	-1.265818
C	-1.572911	-0.442393	0.569493
C	3.237055	0.374899	-2.216231
C	5.494386	1.439092	-1.790721
C	-2.560873	0.135705	1.574357
C	-2.024866	0.086585	-0.770472
C	-3.192280	0.737716	-0.681331
C	-3.653003	0.751989	0.719082
C	-1.222182	-0.186166	-1.989657
C	-4.020219	1.334117	-1.774891
C	-5.061813	0.363309	-2.247894
C	-5.143320	-0.108758	-3.483779
H	3.217022	-1.747894	0.053000
H	2.000127	0.891350	1.079460
H	3.931900	1.130495	2.438488
H	3.167410	0.346464	3.816426
H	4.725401	-0.228827	3.230557
H	2.108829	-1.999660	3.541190
H	2.279653	-2.847264	2.004983
H	3.687818	-2.582429	3.025502
H	5.278126	0.275074	0.581718
H	-1.598032	-1.535188	0.560087
H	2.453635	-0.259515	-1.806223
H	3.591103	-0.090875	-3.139244
H	2.785171	1.327584	-2.505106
H	5.929321	1.001116	-2.692543
H	6.292749	1.562562	-1.060054
H	5.136911	2.433590	-2.069680
H	-2.093868	0.917480	2.177124
H	-2.969371	-0.604577	2.262250
H	-1.727623	0.140077	-2.895890
H	-0.255335	0.320419	-1.942023
H	-1.012381	-1.253212	-2.079856
H	-3.392540	1.648761	-2.610546
H	-4.511937	2.231742	-1.389618
H	-5.779188	0.040827	-1.500380
H	-5.912708	-0.812021	-3.771233
H	-4.447923	0.191657	-4.258592

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	1.427810
O1	C10	1.340448
O2	C10	1.203878
O3	C18	1.204765
C4	C8	1.509133
C4	C6	1.521405
C4	C5	1.489713
C4	C7	1.510260
C5	C9	1.485226
C5	H23	1.087449
C5	C6	1.515850
C6	H24	1.084007
C6	C10	1.476914
C7	H25	1.089898
C7	H26	1.091116
C7	H27	1.092025
C8	H29	1.087277
C8	H28	1.091635
C8	H30	1.091520
C9	C11	1.333688
C9	H31	1.086148
C11	C13	1.498273
C11	C14	1.498364
C12	C15	1.523160
C12	H32	1.093124
C12	C16	1.509830
C13	H35	1.093278
C13	H34	1.092817
C13	H33	1.088271
C14	H38	1.092993
C14	H36	1.092829
C14	H37	1.089267
C15	C18	1.517909
C15	H39	1.092059
C15	H40	1.089993
C16	C19	1.484960
C16	C17	1.339691
C17	C20	1.495677
C17	C18	1.474322
C19	H43	1.091210
C19	H42	1.092561
C19	H41	1.087733
C20	H45	1.093596
C20	H44	1.091467
C20	C21	1.500373
C21	C22	1.325482
C21	H46	1.085080
C22	H47	1.081280
C22	H48	1.083587

Total SCF energy

	Value	Units
Total Energy	-965.40596218	Eh
Nuclear Repulsion	1796.80848059	Eh
Electronic Energy	-2762.21444277	Eh
One Electron Energy	-4879.53318610	Eh
Two Electron Energy	2117.31874333	Eh
Potential Energy	-1926.44410700	Eh
Kinetic Energy	961.03814482	Eh
Virial Ratio	2.00454489
Dispersion correction	-0.023089918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.44753	-19.01243	1.43510
y	0.93422	-0.76885	0.16536
z	-7.19702	6.75290	-0.44411
μ [Debye]			3.84148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40596218	Eh
Final Single Point Energy	-965.4290521
Nuclear Repulsion	1796.80848059	Eh
Dispersion correction	-0.023089918	Eh

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