Bioallethrin_CONF217_gas

Title:	Bioallethrin_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453885
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_CONF217_gas
O	-0.554809	0.034650	0.237759
O	0.589043	1.878305	0.772917
O	-4.761093	1.677507	-0.829142
C	2.739761	0.686712	-1.158560
C	3.105129	0.333203	0.249668
C	1.713372	0.028681	-0.250392
C	3.266215	-0.179479	-2.277106
C	2.624064	2.142788	-1.536820
C	4.021913	-0.787141	0.579567
C	0.563623	0.769824	0.307041
C	5.340113	-0.670562	0.743435
C	-1.744875	0.615110	0.768076
C	6.076155	0.625481	0.592261
C	6.189271	-1.852188	1.101047
C	-2.421782	1.609287	-0.169342
C	-2.748042	-0.492723	0.954458
C	-3.929024	-0.199709	0.395918
C	-3.850641	1.107908	-0.285920
C	-2.386272	-1.713308	1.719421
C	-5.178899	-1.009841	0.403175
C	-5.204201	-2.136077	-0.590744
C	-4.219332	-2.504360	-1.397723
H	3.146556	1.184234	0.924274
H	1.503887	-1.010480	-0.480990
H	2.632790	-0.092087	-3.161415
H	4.274348	0.132589	-2.556535
H	3.318259	-1.232568	-2.003621
H	1.913852	2.281375	-2.354301
H	2.309383	2.773875	-0.709969
H	3.594186	2.504089	-1.884030
H	3.573153	-1.768494	0.704243
H	-1.517219	1.077087	1.734550
H	6.864459	0.534996	-0.159080
H	6.570719	0.903859	1.526258
H	5.430503	1.449871	0.296126
H	6.705268	-1.692646	2.051042
H	6.965387	-2.019883	0.350157
H	5.603656	-2.766483	1.188539
H	-1.959065	1.599425	-1.158756
H	-2.388277	2.637309	0.189333
H	-3.241562	-2.368060	1.871958
H	-1.620292	-2.283865	1.191630
H	-1.967948	-1.452834	2.694091
H	-6.027045	-0.349130	0.201662
H	-5.358824	-1.421291	1.402137
H	-6.141733	-2.681998	-0.628548
H	-4.343205	-3.331586	-2.082721
H	-3.262356	-1.998600	-1.414705

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	1.340213
O1	C12	1.426333
O2	C10	1.202671
O3	C18	1.203518
C4	C8	1.508848
C4	C5	1.497187
C4	C7	1.509499
C4	C6	1.520279
C5	H23	1.086767
C5	C9	1.484755
C5	C6	1.509894
C6	H24	1.084857
C6	C10	1.477142
C7	H26	1.091696
C7	H27	1.089265
C7	H25	1.091269
C8	H30	1.091893
C8	H29	1.086728
C8	H28	1.091734
C9	C11	1.333452
C9	H31	1.086270
C11	C14	1.498398
C11	C13	1.498112
C12	H32	1.095136
C12	C15	1.524908
C12	C16	1.506113
C13	H33	1.092760
C13	H35	1.088201
C13	H34	1.092904
C14	H38	1.089282
C14	H36	1.092793
C14	H37	1.092846
C15	H40	1.089312
C15	H39	1.092311
C15	C18	1.518753
C16	C19	1.485218
C16	C17	1.338859
C17	C18	1.476790
C17	C20	1.489481
C19	H43	1.092164
C19	H42	1.091249
C19	H41	1.087883
C20	H44	1.093846
C20	C21	1.502306
C20	H45	1.095258
C21	H46	1.085553
C21	C22	1.325449
C22	H47	1.081143
C22	H48	1.082536

Total SCF energy

	Value	Units
Total Energy	-965.40644908	Eh
Nuclear Repulsion	1781.93145720	Eh
Electronic Energy	-2747.33790628	Eh
One Electron Energy	-4849.92594030	Eh
Two Electron Energy	2102.58803401	Eh
Potential Energy	-1926.45557474	Eh
Kinetic Energy	961.04912565	Eh
Virial Ratio	2.00453392
Dispersion correction	-0.022843485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.97174	-23.72448	1.24726
y	-9.11482	7.83648	-1.27834
z	-2.31875	2.79723	0.47848
μ [Debye]			4.69975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40644908	Eh
Final Single Point Energy	-965.42929257
Nuclear Repulsion	1781.9314572	Eh
Dispersion correction	-0.022843485	Eh

Report data

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