Bioallethrin_CONF59_gas

Title:	Bioallethrin_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453913
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_CONF59_gas
O	-0.395560	0.024125	1.080675
O	0.529140	-1.927003	0.470314
O	-4.875131	1.145152	1.306517
C	3.042130	-0.789619	1.957332
C	3.175618	-0.571419	0.486166
C	1.910041	-0.117467	1.203246
C	3.792831	0.099812	2.920791
C	2.899957	-2.204790	2.464535
C	4.089050	0.416181	-0.120340
C	0.641758	-0.800249	0.878859
C	4.372139	0.525461	-1.420887
C	-1.714328	-0.429811	0.776350
C	3.767455	-0.326398	-2.495559
C	5.353564	1.546720	-1.913189
C	-2.712740	0.137596	1.776394
C	-2.162510	0.102509	-0.563835
C	-3.339289	0.738023	-0.480442
C	-3.810076	0.739392	0.917157
C	-1.347890	-0.139505	-1.781254
C	-4.147275	1.343437	-1.586398
C	-4.830482	0.300870	-2.419569
C	-4.688130	0.170991	-3.731386
H	3.020106	-1.473914	-0.094978
H	1.812580	0.947919	1.377024
H	3.818271	1.143441	2.608884
H	3.323579	0.069968	3.905324
H	4.823967	-0.239609	3.034752
H	2.317079	-2.232047	3.387227
H	2.422605	-2.866748	1.747010
H	3.888011	-2.610787	2.688916
H	4.579431	1.108347	0.556855
H	-1.729965	-1.522792	0.763083
H	4.535682	-0.911530	-3.007648
H	3.299744	0.301415	-3.258141
H	3.008355	-1.016101	-2.133107
H	6.194403	1.067508	-2.421449
H	5.756502	2.153969	-1.103640
H	4.893019	2.218650	-2.641680
H	-2.256669	0.930301	2.373584
H	-3.111440	-0.603042	2.469403
H	-1.116518	-1.200966	-1.883965
H	-1.857148	0.187564	-2.684590
H	-0.391332	0.384598	-1.719290
H	-3.518272	1.973631	-2.219414
H	-4.901668	1.996791	-1.139740
H	-5.480733	-0.382110	-1.881942
H	-5.206348	-0.599409	-4.285412
H	-4.049173	0.833056	-4.304102

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	1.427523
O1	C10	1.340280
O2	C10	1.203813
O3	C18	1.204402
C4	C6	1.517254
C4	C8	1.510025
C4	C5	1.493238
C4	C7	1.510924
C5	C6	1.523798
C5	H23	1.084624
C5	C9	1.475656
C6	H24	1.083856
C6	C10	1.476469
C7	H25	1.089539
C7	H26	1.091051
C7	H27	1.091529
C8	H29	1.086690
C8	H28	1.091719
C8	H30	1.091527
C9	H31	1.085431
C9	C11	1.335479
C11	C14	1.499509
C11	C13	1.498742
C12	H32	1.093173
C12	C15	1.522782
C12	C16	1.510075
C13	H33	1.093063
C13	H35	1.087793
C13	H34	1.092902
C14	H37	1.089257
C14	H38	1.092836
C14	H36	1.093153
C15	H40	1.089848
C15	C18	1.518089
C15	H39	1.092254
C16	C19	1.484684
C16	C17	1.340015
C17	C20	1.497500
C17	C18	1.474763
C19	H41	1.091230
C19	H43	1.092486
C19	H42	1.087352
C20	H45	1.093382
C20	H44	1.092474
C20	C21	1.499297
C21	C22	1.325895
C21	H46	1.085509
C22	H48	1.083790
C22	H47	1.081208

Total SCF energy

	Value	Units
Total Energy	-965.40631492	Eh
Nuclear Repulsion	1785.75208416	Eh
Electronic Energy	-2751.15839907	Eh
One Electron Energy	-4857.43690884	Eh
Two Electron Energy	2106.27850977	Eh
Potential Energy	-1926.44526456	Eh
Kinetic Energy	961.03894965	Eh
Virial Ratio	2.00454442
Dispersion correction	-0.022165682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.51918	-21.04600	1.47318
y	-0.04441	0.14352	0.09911
z	-9.06547	8.59070	-0.47477
μ [Debye]			3.94225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40631492	Eh
Final Single Point Energy	-965.4284806
Nuclear Repulsion	1785.75208416	Eh
Dispersion correction	-0.022165682	Eh

Report data

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