Bioallethrin_S_CONF51_gas

Title:	Bioallethrin_S_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454142
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_CONF51_gas
O	-0.203843	-0.334214	-1.534675
O	-0.079531	0.167258	0.643697
O	-3.802724	-2.490192	0.723974
C	2.423235	1.799604	-0.408234
C	2.829434	0.600167	0.377050
C	1.836981	0.439212	-0.756978
C	1.567983	2.851443	0.254733
C	3.379904	2.367481	-1.429514
C	4.183415	-0.002187	0.283166
C	0.437390	0.090843	-0.441919
C	4.459706	-1.286450	0.514702
C	-1.564010	-0.750332	-1.435059
C	5.860490	-1.812710	0.436271
C	3.414845	-2.299777	0.869897
C	-1.830773	-2.006226	-0.609586
C	-2.516053	0.283844	-0.886087
C	-3.433122	-0.268542	-0.081480
C	-3.132296	-1.698784	0.112692
C	-2.428575	1.704332	-1.308983
C	-4.603161	0.384296	0.570539
C	-4.283677	1.144222	1.826594
C	-3.082422	1.315888	2.360570
H	2.363518	0.535564	1.357318
H	2.213064	0.002931	-1.675139
H	0.947289	3.370830	-0.478980
H	0.914785	2.443214	1.022578
H	2.206487	3.599046	0.728929
H	4.083523	3.055775	-0.956559
H	3.959876	1.596045	-1.935701
H	2.836570	2.926345	-2.193154
H	5.004115	0.666260	0.039767
H	-1.827104	-0.929509	-2.481702
H	6.575359	-1.037091	0.164365
H	6.174075	-2.237812	1.392995
H	5.937848	-2.616026	-0.300419
H	3.653241	-2.781670	1.821259
H	2.416185	-1.874514	0.953179
H	3.380016	-3.095072	0.120581
H	-1.054150	-2.184141	0.135810
H	-1.918789	-2.910875	-1.211272
H	-1.600876	2.204648	-0.801350
H	-3.334131	2.254807	-1.060710
H	-2.248780	1.793044	-2.381759
H	-5.098706	1.061988	-0.133240
H	-5.345495	-0.383670	0.807517
H	-5.147067	1.577480	2.322498
H	-2.963620	1.878702	3.276537
H	-2.183188	0.903693	1.922230

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	1.425879
O1	C10	1.336401
O2	C10	1.204827
O3	C18	1.203938
C4	C6	1.521835
C4	C5	1.490073
C4	C7	1.509088
C4	C8	1.510203
C5	C6	1.515549
C5	H23	1.087279
C5	C9	1.484894
C6	H24	1.083882
C6	C10	1.476306
C7	H26	1.087614
C7	H27	1.091540
C7	H25	1.092410
C8	H28	1.092023
C8	H29	1.089819
C8	H30	1.091186
C9	C11	1.333895
C9	H31	1.086100
C11	C13	1.498431
C11	C14	1.498242
C12	C16	1.509065
C12	C15	1.526381
C12	H32	1.093976
C13	H34	1.092871
C13	H33	1.089291
C13	H35	1.092709
C14	H36	1.092769
C14	H37	1.088626
C14	H38	1.093244
C15	H40	1.090029
C15	C18	1.519924
C15	H39	1.091060
C16	C19	1.484682
C16	C17	1.339230
C17	C18	1.474378
C17	C20	1.490073
C19	H41	1.092288
C19	H43	1.091350
C19	H42	1.088436
C20	C21	1.502409
C20	H44	1.095507
C20	H45	1.094070
C21	C22	1.325750
C21	H46	1.085852
C22	H47	1.081605
C22	H48	1.081974

Total SCF energy

	Value	Units
Total Energy	-965.40287564	Eh
Nuclear Repulsion	1853.41765304	Eh
Electronic Energy	-2818.82052869	Eh
One Electron Energy	-4993.09760788	Eh
Two Electron Energy	2174.27707919	Eh
Potential Energy	-1926.44224777	Eh
Kinetic Energy	961.03937213	Eh
Virial Ratio	2.00454040
Dispersion correction	-0.025050185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.89299	-17.77053	1.12246
y	9.03669	-8.09937	0.93732
z	0.36268	-1.59415	-1.23147
μ [Debye]			4.85944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40287564	Eh
Final Single Point Energy	-965.42792583
Nuclear Repulsion	1853.41765304	Eh
Dispersion correction	-0.025050185	Eh

Report data

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