Bioallethrin_S_CONF203_gas

Title:	Bioallethrin_S_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454122
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_CONF203_gas
O	-0.332899	0.057303	-0.943918
O	0.645533	1.911501	-0.145230
O	-4.810842	-1.048314	-1.068823
C	3.053523	0.949303	-1.911193
C	3.278806	0.576277	-0.483900
C	1.967475	0.198675	-1.161248
C	2.885704	2.410160	-2.254096
C	3.736994	0.169416	-3.010261
C	4.222402	-0.472825	-0.046513
C	0.723577	0.842378	-0.693920
C	4.527712	-0.769406	1.219078
C	-1.630637	0.496024	-0.539465
C	5.522626	-1.842944	1.544643
C	3.925809	-0.093397	2.413336
C	-2.679713	0.023734	-1.537167
C	-2.031129	-0.133176	0.774400
C	-3.223216	-0.739183	0.692941
C	-3.742060	-0.648589	-0.685884
C	-1.162511	0.009006	1.971559
C	-4.032521	-1.380459	1.774120
C	-4.952745	-0.373095	2.402769
C	-6.265454	-0.341429	2.225433
H	3.166539	1.411554	0.199366
H	1.854335	-0.842319	-1.441021
H	2.264535	2.532177	-3.143437
H	2.436605	2.986782	-1.449805
H	3.861991	2.846132	-2.473580
H	3.208520	0.306597	-3.954777
H	4.761491	0.519071	-3.150544
H	3.774068	-0.901857	-2.815204
H	4.711061	-1.047189	-0.827223
H	-1.629787	1.584500	-0.438096
H	6.355821	-1.442849	2.128033
H	5.067588	-2.628662	2.153075
H	5.934723	-2.308105	0.650007
H	3.185889	0.662833	2.160559
H	3.435354	-0.827433	3.057789
H	4.698509	0.382811	3.022113
H	-2.260401	-0.707161	-2.231595
H	-3.107960	0.829198	-2.133880
H	-1.618500	-0.418191	2.862520
H	-0.941142	1.059588	2.166096
H	-0.202000	-0.487840	1.818629
H	-4.616345	-2.198051	1.347949
H	-3.377986	-1.815963	2.533289
H	-4.476191	0.388063	3.013619
H	-6.879998	0.419684	2.686507
H	-6.771709	-1.069507	1.604668

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	1.428349
O1	C10	1.339770
O2	C10	1.204232
O3	C18	1.203627
C4	C6	1.518341
C4	C5	1.492336
C4	C7	1.509917
C4	C8	1.511061
C5	C6	1.523474
C5	H23	1.084963
C5	C9	1.477260
C6	H24	1.083855
C6	C10	1.476493
C7	H25	1.091635
C7	H27	1.091504
C7	H26	1.086769
C8	H30	1.089517
C8	H28	1.090969
C8	H29	1.091573
C9	C11	1.335251
C9	H31	1.085444
C11	C14	1.498508
C11	C13	1.499443
C12	C16	1.510804
C12	H32	1.093186
C12	C15	1.522835
C13	H34	1.092978
C13	H33	1.092993
C13	H35	1.089299
C14	H37	1.093012
C14	H36	1.087778
C14	H38	1.092908
C15	H40	1.090062
C15	C18	1.518316
C15	H39	1.091907
C16	C19	1.485901
C16	C17	1.339758
C17	C20	1.495044
C17	C18	1.475996
C19	H42	1.091133
C19	H41	1.088226
C19	H43	1.092165
C20	H45	1.092894
C20	C21	1.502263
C20	H44	1.091297
C21	C22	1.325012
C21	H46	1.086095
C22	H48	1.082470
C22	H47	1.081456

Total SCF energy

	Value	Units
Total Energy	-965.40553850	Eh
Nuclear Repulsion	1784.29301176	Eh
Electronic Energy	-2749.69855026	Eh
One Electron Energy	-4854.61650656	Eh
Two Electron Energy	2104.91795630	Eh
Potential Energy	-1926.44143644	Eh
Kinetic Energy	961.03589794	Eh
Virial Ratio	2.00454680
Dispersion correction	-0.022206662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.30891	-19.84596	1.46295
y	-0.74620	0.63079	-0.11541
z	6.43532	-6.03043	0.40490
μ [Debye]			3.86944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4055385	Eh
Final Single Point Energy	-965.42774516
Nuclear Repulsion	1784.29301176	Eh
Dispersion correction	-0.022206662	Eh

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