Bioallethrin_CONF143_water

Title:	Bioallethrin_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454024
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_CONF143_water
O	-0.453331	0.091604	0.969238
O	0.555228	-1.908226	1.061297
O	-4.940092	1.132595	0.806349
C	3.028711	-0.231042	1.992604
C	3.141265	-0.482123	0.524668
C	1.851543	0.104852	1.093353
C	3.716120	0.962594	2.612652
C	2.984833	-1.419601	2.921937
C	3.984343	0.327152	-0.374958
C	0.621167	-0.699511	1.045021
C	4.423278	-0.033920	-1.585981
C	-1.759260	-0.487081	0.879821
C	4.094495	-1.324911	-2.271357
C	5.304312	0.879959	-2.383498
C	-2.767441	0.396685	1.598869
C	-2.226799	-0.527372	-0.555169
C	-3.432384	0.047491	-0.696602
C	-3.868733	0.600300	0.589201
C	-1.404527	-1.180474	-1.600910
C	-4.265927	0.195926	-1.927883
C	-4.090869	1.563314	-2.520179
C	-5.041976	2.486526	-2.583788
H	3.046767	-1.528608	0.255440
H	1.699838	1.165086	0.927039
H	3.656354	1.859019	1.996989
H	3.257023	1.199045	3.574045
H	4.771072	0.748513	2.793707
H	3.993257	-1.628029	3.284097
H	2.360860	-1.215453	3.794078
H	2.618514	-2.326284	2.446862
H	4.275706	1.307376	-0.010411
H	-1.748903	-1.497007	1.294965
H	5.006754	-1.870103	-2.525673
H	3.582129	-1.128417	-3.216638
H	3.460086	-1.988993	-1.688088
H	6.251785	0.392788	-2.627761
H	5.528349	1.805349	-1.853161
H	4.837826	1.140335	-3.337237
H	-2.335732	1.368017	1.851853
H	-3.148727	-0.042284	2.520719
H	-1.172391	-2.210101	-1.322389
H	-1.900840	-1.189712	-2.568968
H	-0.449863	-0.663647	-1.723181
H	-5.317069	0.026841	-1.683130
H	-3.983081	-0.561613	-2.661955
H	-3.098660	1.788006	-2.900667
H	-4.854606	3.460024	-3.018161
H	-6.042443	2.302569	-2.209729

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	1.336470
O1	C12	1.431196
O2	C10	1.210622
O3	C18	1.215854
C4	C5	1.493501
C4	C8	1.509390
C4	C6	1.518948
C4	C7	1.510549
C5	H23	1.084686
C5	C6	1.526868
C5	C9	1.474799
C6	H24	1.083868
C6	C10	1.470769
C7	H25	1.089124
C7	H27	1.091575
C7	H26	1.091309
C8	H28	1.091568
C8	H29	1.091627
C8	H30	1.087180
C9	C11	1.337764
C9	H31	1.085645
C11	C14	1.499143
C11	C13	1.498164
C12	C16	1.509772
C12	H32	1.091972
C12	C15	1.521349
C13	H34	1.093016
C13	H33	1.092761
C13	H35	1.087972
C14	H37	1.089861
C14	H36	1.093026
C14	H38	1.093171
C15	H39	1.092639
C15	C18	1.507890
C15	H40	1.089899
C16	C17	1.343096
C16	C19	1.481974
C17	C20	1.494282
C17	C18	1.466045
C19	H43	1.092448
C19	H41	1.091601
C19	H42	1.087910
C20	C21	1.500403
C20	H45	1.092121
C20	H44	1.092425
C21	H46	1.086157
C21	C22	1.327016
C22	H47	1.082352
C22	H48	1.083833

Solvation input


CPCM Dielectric	-0.03646978Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41850920	Eh
Nuclear Repulsion	1783.77420686	Eh
Electronic Energy	-2749.19271606	Eh
One Electron Energy	-4853.74879872	Eh
Two Electron Energy	2104.55608266	Eh
Potential Energy	-1926.41806419	Eh
Kinetic Energy	960.99955499	Eh
Virial Ratio	2.00459829
Dispersion correction	-0.021911753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.83080	-20.64440	2.18640
y	0.34074	-0.58031	-0.23957
z	-7.85299	7.08851	-0.76447
μ [Debye]			5.91871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4185092	Eh
Final Single Point Energy	-965.44042095
CPCM Dielectric	-0.03646978	Eh
Nuclear Repulsion	1783.77420686	Eh
Dispersion correction	-0.021911753	Eh

Report data

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