Bioallethrin_S_CONF190_gas

Title:	Bioallethrin_S_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454118
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_CONF190_gas
O	-0.241189	0.056434	-0.827218
O	0.692452	1.967329	-0.112359
O	-4.695551	-1.126236	-1.015209
C	3.059739	0.963630	-1.937496
C	3.374260	0.753841	-0.497086
C	2.056325	0.242662	-1.049401
C	2.784952	2.365070	-2.426064
C	3.738769	0.097264	-2.971624
C	4.412942	-0.199540	-0.031846
C	0.796790	0.876042	-0.610471
C	4.414799	-0.799320	1.159443
C	-1.554071	0.492573	-0.473070
C	5.516944	-1.727984	1.569279
C	3.333625	-0.601645	2.177357
C	-2.572151	-0.035838	-1.475123
C	-1.978783	-0.086164	0.856003
C	-3.160748	-0.711412	0.771776
C	-3.644737	-0.689963	-0.622686
C	-1.140380	0.119959	2.065161
C	-3.992324	-1.314515	1.857595
C	-4.966817	-0.301274	2.388227
C	-6.269428	-0.313401	2.145651
H	3.258630	1.645427	0.114174
H	1.986035	-0.826115	-1.215844
H	3.722397	2.836761	-2.726403
H	2.129216	2.353817	-3.298783
H	2.325501	2.994673	-1.668314
H	4.715912	0.507276	-3.235358
H	3.889782	-0.926402	-2.629167
H	3.142744	0.054049	-3.884480
H	5.241260	-0.393140	-0.706935
H	-1.570007	1.584210	-0.417019
H	5.125870	-2.720843	1.805309
H	6.270306	-1.840469	0.790681
H	6.017849	-1.369103	2.471742
H	3.749426	-0.219703	3.113009
H	2.561001	0.091707	1.850391
H	2.852807	-1.553257	2.419008
H	-2.125193	-0.786689	-2.129820
H	-2.998154	0.738522	-2.113202
H	-0.935393	1.180778	2.218047
H	-0.170904	-0.371557	1.955944
H	-1.611272	-0.273231	2.964005
H	-4.534084	-2.173855	1.458816
H	-3.356885	-1.683742	2.666284
H	-4.539129	0.502752	2.979962
H	-6.924087	0.454163	2.535406
H	-6.726600	-1.085304	1.539969

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	1.428040
O1	C10	1.340200
O2	C10	1.204122
O3	C18	1.203586
C4	C5	1.489200
C4	C6	1.521627
C4	C7	1.509384
C4	C8	1.510329
C5	H23	1.087168
C5	C6	1.517665
C5	C9	1.484670
C6	H24	1.083941
C6	C10	1.476570
C7	H25	1.091558
C7	H26	1.091675
C7	H27	1.087051
C8	H30	1.091063
C8	H28	1.092005
C8	H29	1.089942
C9	C11	1.333757
C9	H31	1.085973
C11	C13	1.498368
C11	C14	1.498053
C12	C16	1.510547
C12	H32	1.093191
C12	C15	1.523094
C13	H35	1.092768
C13	H33	1.092894
C13	H34	1.089230
C14	H36	1.092801
C14	H38	1.093228
C14	H37	1.088389
C15	H40	1.090072
C15	C18	1.518212
C15	H39	1.091869
C16	C19	1.485755
C16	C17	1.339802
C17	C20	1.494742
C17	C18	1.476221
C19	H41	1.091206
C19	H43	1.088236
C19	H42	1.092429
C20	H45	1.092744
C20	C21	1.502619
C20	H44	1.091327
C21	C22	1.325061
C21	H46	1.086059
C22	H48	1.082447
C22	H47	1.081500

Total SCF energy

	Value	Units
Total Energy	-965.40511873	Eh
Nuclear Repulsion	1795.71320292	Eh
Electronic Energy	-2761.11832165	Eh
One Electron Energy	-4877.45783226	Eh
Two Electron Energy	2116.33951062	Eh
Potential Energy	-1926.44310066	Eh
Kinetic Energy	961.03798193	Eh
Virial Ratio	2.00454419
Dispersion correction	-0.023049973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.75555	-18.33566	1.41989
y	-1.39865	1.26806	-0.13059
z	5.56280	-5.14689	0.41591
μ [Debye]			3.77534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40511873	Eh
Final Single Point Energy	-965.4281687
Nuclear Repulsion	1795.71320292	Eh
Dispersion correction	-0.023049973	Eh

Report data

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