Bioallethrin_S_CONF186_gas

Title:	Bioallethrin_S_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454114
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_CONF186_gas
O	-0.243571	0.060073	-0.851718
O	0.673768	1.990613	-0.167191
O	-4.703651	-1.125148	-1.048244
C	3.062783	0.942294	-1.942923
C	3.365607	0.778069	-0.493652
C	2.055352	0.245802	-1.040882
C	2.784198	2.325337	-2.479506
C	3.751981	0.044899	-2.943368
C	4.407034	-0.156813	0.004459
C	0.788442	0.887759	-0.636709
C	4.374068	-0.779804	1.183357
C	-1.561663	0.491839	-0.513671
C	5.483104	-1.686692	1.622865
C	3.246434	-0.632596	2.158431
C	-2.569754	-0.056945	-1.514665
C	-1.989011	-0.075327	0.819174
C	-3.168237	-0.705781	0.737044
C	-3.649916	-0.693534	-0.658212
C	-1.153635	0.143202	2.028164
C	-3.997454	-1.304051	1.827532
C	-4.939769	-0.277639	2.389352
C	-6.250502	-0.276704	2.194340
H	3.243297	1.687403	0.090060
H	1.989886	-0.827669	-1.175170
H	3.719547	2.787580	-2.800765
H	2.124281	2.281923	-3.348088
H	2.327272	2.981381	-1.742531
H	3.905426	-0.965656	-2.564850
H	3.160541	-0.031798	-3.857052
H	4.728742	0.449756	-3.216551
H	5.270195	-0.313658	-0.635744
H	-1.586518	1.583732	-0.471634
H	6.269681	-1.767162	0.873626
H	5.938182	-1.330049	2.550168
H	5.109151	-2.693082	1.827648
H	3.616120	-0.281469	3.125031
H	2.480868	0.064670	1.823536
H	2.767576	-1.597917	2.343597
H	-2.115306	-0.824324	-2.144843
H	-2.987710	0.701186	-2.176684
H	-0.951971	1.205902	2.172865
H	-0.182497	-0.346341	1.924497
H	-1.624526	-0.244366	2.929549
H	-4.565771	-2.144484	1.425176
H	-3.357078	-1.700534	2.620050
H	-4.482191	0.522474	2.964081
H	-6.883721	0.497799	2.604968
H	-6.736094	-1.044966	1.606319

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	1.427608
O1	C10	1.340278
O2	C10	1.204111
O3	C18	1.203650
C4	C5	1.489651
C4	C6	1.521084
C4	C7	1.509417
C4	C8	1.510365
C5	H23	1.087459
C5	C6	1.516422
C5	C9	1.485493
C6	H24	1.083817
C6	C10	1.476660
C7	H25	1.091675
C7	H26	1.091700
C7	H27	1.087340
C8	H29	1.091101
C8	H30	1.092062
C8	H28	1.089974
C9	H31	1.086051
C9	C11	1.333793
C11	C13	1.498524
C11	C14	1.497998
C12	C16	1.510225
C12	H32	1.092985
C12	C15	1.522958
C13	H34	1.092786
C13	H35	1.092977
C13	H33	1.089283
C14	H36	1.092828
C14	H38	1.093360
C14	H37	1.088313
C15	H40	1.089825
C15	C18	1.518390
C15	H39	1.092025
C16	C19	1.485687
C16	C17	1.339698
C17	C20	1.494889
C17	C18	1.476111
C19	H41	1.091301
C19	H43	1.088321
C19	H42	1.092478
C20	H45	1.093327
C20	C21	1.502372
C20	H44	1.091422
C21	C22	1.325161
C21	H46	1.086219
C22	H48	1.082495
C22	H47	1.081405

Total SCF energy

	Value	Units
Total Energy	-965.40506607	Eh
Nuclear Repulsion	1797.03902485	Eh
Electronic Energy	-2762.44409091	Eh
One Electron Energy	-4880.08775663	Eh
Two Electron Energy	2117.64366571	Eh
Potential Energy	-1926.44105555	Eh
Kinetic Energy	961.03598949	Eh
Virial Ratio	2.00454622
Dispersion correction	-0.023142669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.68460	-18.25729	1.42730
y	-1.57563	1.42362	-0.15201
z	5.76198	-5.32808	0.43390
μ [Debye]			3.81148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40506607	Eh
Final Single Point Energy	-965.42820874
Nuclear Repulsion	1797.03902485	Eh
Dispersion correction	-0.023142669	Eh

Report data

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