Bioallethrin_CONF12_gas

Title:	Bioallethrin_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453867
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_CONF12_gas
O	-0.372377	0.113275	1.013455
O	0.489154	-1.951266	1.173076
O	-4.747514	1.515924	0.990452
C	3.060868	-0.351212	2.022495
C	3.176251	-0.806086	0.608173
C	1.935996	-0.051857	1.042882
C	3.856791	0.852711	2.467626
C	2.878210	-1.381789	3.109408
C	4.137921	-0.190258	-0.342552
C	0.640969	-0.759701	1.091388
C	3.893089	0.085946	-1.624180
C	-1.713089	-0.379703	1.032322
C	2.578445	-0.182197	-2.291227
C	4.941391	0.693441	-2.506862
C	-2.621832	0.612168	1.747466
C	-2.267449	-0.473611	-0.369205
C	-3.423465	0.191564	-0.495479
C	-3.755252	0.869806	0.770704
C	-1.561826	-1.255931	-1.415176
C	-4.288037	0.317511	-1.710276
C	-3.746048	1.342484	-2.661940
C	-3.402335	1.100338	-3.919225
H	3.004475	-1.871195	0.469220
H	1.868273	0.983573	0.729252
H	4.859875	0.556003	2.780759
H	3.963173	1.598127	1.679699
H	3.376025	1.335764	3.319744
H	2.339732	-2.262634	2.769812
H	3.855233	-1.707968	3.470685
H	2.337611	-0.962431	3.960038
H	5.129639	0.022373	0.047076
H	-1.731535	-1.364719	1.505795
H	2.108914	0.749633	-2.617200
H	1.875400	-0.708506	-1.649471
H	2.722254	-0.786954	-3.189711
H	4.593370	1.635792	-2.937017
H	5.175787	0.035798	-3.347371
H	5.866997	0.891709	-1.968232
H	-2.099362	1.549102	1.950086
H	-3.005207	0.243850	2.699213
H	-0.627099	-0.763989	-1.695131
H	-1.299285	-2.250117	-1.051921
H	-2.156354	-1.353977	-2.320665
H	-5.291136	0.612612	-1.390350
H	-4.385449	-0.645749	-2.216111
H	-3.633819	2.345160	-2.261426
H	-3.015662	1.879968	-4.561003
H	-3.500707	0.115229	-4.359574

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	C10	1.339788
O1	C12	1.428598
O2	C10	1.203972
O3	C18	1.204301
C4	C6	1.521378
C4	C5	1.490144
C4	C8	1.508918
C4	C7	1.510320
C5	C6	1.515277
C5	C9	1.485911
C5	H23	1.087783
C6	H24	1.084004
C6	C10	1.476649
C7	H26	1.089858
C7	H27	1.091138
C7	H25	1.091909
C8	H29	1.091553
C8	H30	1.091641
C8	H28	1.086817
C9	C11	1.333717
C9	H31	1.086520
C11	C14	1.499038
C11	C13	1.498380
C12	C16	1.510103
C12	H32	1.093057
C12	C15	1.523500
C13	H35	1.092559
C13	H34	1.087715
C13	H33	1.093172
C14	H38	1.089118
C14	H37	1.092653
C14	H36	1.092784
C15	H40	1.090164
C15	H39	1.091730
C15	C18	1.518250
C16	C17	1.339692
C16	C19	1.484582
C17	C18	1.474216
C17	C20	1.496355
C19	H41	1.092747
C19	H42	1.090545
C19	H43	1.087652
C20	H44	1.093455
C20	C21	1.499995
C20	H45	1.092350
C21	H46	1.085526
C21	C22	1.325722
C22	H47	1.081304
C22	H48	1.083524

Total SCF energy

	Value	Units
Total Energy	-965.40583055	Eh
Nuclear Repulsion	1813.76136010	Eh
Electronic Energy	-2779.16719065	Eh
One Electron Energy	-4913.45151707	Eh
Two Electron Energy	2134.28432642	Eh
Potential Energy	-1926.45023690	Eh
Kinetic Energy	961.04440635	Eh
Virial Ratio	2.00453821
Dispersion correction	-0.023514155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.85643	-19.53116	1.32527
y	0.07902	-0.23165	-0.15263
z	-9.44270	8.92698	-0.51571
μ [Debye]			3.63538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40583055	Eh
Final Single Point Energy	-965.42934471
Nuclear Repulsion	1813.7613601	Eh
Dispersion correction	-0.023514155	Eh

Report data

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