Bioallethrin_CONF431_gas

Title:	Bioallethrin_CONF431_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453904
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_CONF431_gas
O	-0.156560	-0.219447	0.709274
O	0.084372	0.204949	2.887605
O	-3.893579	2.290728	-0.271585
C	2.799523	-1.195022	0.986560
C	2.672081	0.083869	0.210841
C	2.037544	-0.021268	1.573959
C	4.121958	-1.512069	1.640496
C	2.074627	-2.425308	0.499938
C	3.819868	1.005585	0.012664
C	0.575120	-0.003834	1.810528
C	4.646785	0.980156	-1.033125
C	-1.575830	-0.189468	0.866320
C	4.530871	-0.014237	-2.147740
C	5.764768	1.967915	-1.171649
C	-2.148711	1.214461	1.034630
C	-2.190952	-0.715160	-0.405647
C	-3.100173	0.127892	-0.909851
C	-3.167002	1.350221	-0.081937
C	-1.803516	-2.050936	-0.929349
C	-4.008012	-0.057214	-2.082423
C	-5.293285	-0.701849	-1.647655
C	-6.462099	-0.081286	-1.581786
H	1.971294	0.037287	-0.617133
H	2.558123	0.480966	2.382913
H	3.982610	-2.196555	2.478952
H	4.794788	-1.990083	0.925906
H	4.626836	-0.622464	2.013874
H	1.801731	-3.075538	1.333610
H	1.168352	-2.194279	-0.054034
H	2.726598	-2.999342	-0.161428
H	3.980018	1.760511	0.777350
H	-1.854097	-0.834233	1.706750
H	3.741599	-0.745990	-1.985632
H	5.468473	-0.560962	-2.275139
H	4.335411	0.488114	-3.098647
H	5.654826	2.559118	-2.084197
H	6.730436	1.461303	-1.243179
H	5.808409	2.657934	-0.329972
H	-1.381986	1.983035	0.919589
H	-2.610985	1.372738	2.008397
H	-0.773163	-2.043474	-1.289609
H	-1.855486	-2.807862	-0.143847
H	-2.440231	-2.373658	-1.750794
H	-3.523267	-0.667188	-2.848929
H	-4.215584	0.915576	-2.531158
H	-5.223335	-1.742718	-1.344756
H	-7.353690	-0.590833	-1.242592
H	-6.567465	0.961322	-1.853269

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	1.428247
O1	C10	1.339629
O2	C10	1.201881
O3	C18	1.203509
C4	C6	1.517679
C4	C7	1.508968
C4	C8	1.508602
C4	C5	1.501181
C5	H23	1.085732
C5	C9	1.485345
C5	C6	1.507243
C6	H24	1.085195
C6	C10	1.481537
C7	H25	1.091305
C7	H27	1.088903
C7	H26	1.091713
C8	H29	1.087011
C8	H30	1.091781
C8	H28	1.091916
C9	H31	1.086419
C9	C11	1.333459
C11	C13	1.498206
C11	C14	1.498247
C12	H32	1.095206
C12	C16	1.507524
C12	C15	1.525627
C13	H35	1.093062
C13	H33	1.088435
C13	H34	1.092811
C14	H36	1.092864
C14	H37	1.092834
C14	H38	1.089243
C15	C18	1.517257
C15	H39	1.091699
C15	H40	1.089482
C16	C19	1.486159
C16	C17	1.338522
C17	C18	1.477835
C17	C20	1.494443
C19	H42	1.092086
C19	H41	1.091545
C19	H43	1.088268
C20	H45	1.091224
C20	H44	1.092967
C20	C21	1.502166
C21	C22	1.324977
C21	H46	1.086301
C22	H48	1.082514
C22	H47	1.081492

Total SCF energy

	Value	Units
Total Energy	-965.40206416	Eh
Nuclear Repulsion	1799.87578543	Eh
Electronic Energy	-2765.27784958	Eh
One Electron Energy	-4885.61602435	Eh
Two Electron Energy	2120.33817476	Eh
Potential Energy	-1926.44997571	Eh
Kinetic Energy	961.04791155	Eh
Virial Ratio	2.00453063
Dispersion correction	-0.023536721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.33434	-19.04960	1.28474
y	-9.96198	8.55307	-1.40891
z	-9.82359	8.95633	-0.86726
μ [Debye]			5.32428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40206416	Eh
Final Single Point Energy	-965.42560088
Nuclear Repulsion	1799.87578543	Eh
Dispersion correction	-0.023536721	Eh

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