Bioallethrin_CONF60_water

Title:	Bioallethrin_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454087
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_CONF60_water
O	-0.406695	0.016461	1.119964
O	0.518929	-1.920542	0.472008
O	-4.909474	1.096027	1.306089
C	3.040665	-0.770548	1.965389
C	3.167290	-0.575070	0.492249
C	1.900475	-0.110488	1.207053
C	3.788900	0.138931	2.910585
C	2.901006	-2.174482	2.500840
C	4.070747	0.412560	-0.132391
C	0.635039	-0.792049	0.895438
C	4.327791	0.508191	-1.441615
C	-1.725737	-0.419873	0.781205
C	3.702912	-0.356715	-2.494579
C	5.297625	1.524405	-1.964295
C	-2.739085	0.118029	1.779808
C	-2.147680	0.153974	-0.549097
C	-3.341254	0.764623	-0.467379
C	-3.822433	0.715809	0.915875
C	-1.313990	-0.034715	-1.759393
C	-4.138032	1.368204	-1.582045
C	-4.785755	0.313904	-2.430446
C	-4.593594	0.182199	-3.737506
H	3.016636	-1.484525	-0.079612
H	1.807153	0.956796	1.370847
H	3.798180	1.178077	2.584128
H	3.329699	0.113132	3.900132
H	4.824577	-0.188581	3.018520
H	2.290476	-2.189130	3.405560
H	2.464956	-2.867763	1.785658
H	3.887117	-2.559699	2.766413
H	4.568786	1.111262	0.532840
H	-1.758987	-1.510324	0.737085
H	2.885566	-0.975934	-2.126088
H	4.448544	-1.018042	-2.947749
H	3.308144	0.261341	-3.305666
H	6.101413	1.042927	-2.527683
H	5.750944	2.111433	-1.165933
H	4.807765	2.213423	-2.657010
H	-2.305709	0.908165	2.398067
H	-3.136109	-0.644672	2.449073
H	-1.744807	0.446237	-2.635132
H	-0.309331	0.370331	-1.613002
H	-1.195494	-1.099474	-1.976183
H	-3.501690	2.004270	-2.201305
H	-4.909271	2.015095	-1.154439
H	-5.446665	-0.375796	-1.912699
H	-5.087516	-0.595348	-4.306391
H	-3.939223	0.849392	-4.287785

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	1.430041
O1	C10	1.337651
O2	C10	1.210897
O3	C18	1.215932
C4	C6	1.520127
C4	C8	1.509054
C4	C5	1.491438
C4	C7	1.510100
C5	C6	1.526958
C5	H23	1.084818
C5	C9	1.477099
C6	H24	1.083805
C6	C10	1.470700
C7	H25	1.089259
C7	H26	1.091208
C7	H27	1.091577
C8	H29	1.087319
C8	H28	1.091549
C8	H30	1.091483
C9	H31	1.085707
C9	C11	1.337641
C11	C14	1.498821
C11	C13	1.499090
C12	H32	1.091850
C12	C15	1.520993
C12	C16	1.508986
C13	H34	1.094844
C13	H33	1.089620
C13	H35	1.093479
C14	H37	1.089716
C14	H38	1.092961
C14	H36	1.093299
C15	H40	1.089613
C15	C18	1.509094
C15	H39	1.092874
C16	C19	1.481708
C16	C17	1.343201
C17	C20	1.497213
C17	C18	1.465369
C19	H43	1.093047
C19	H41	1.088043
C19	H42	1.093084
C20	H45	1.093675
C20	H44	1.092243
C20	C21	1.500293
C21	C22	1.327659
C21	H46	1.086531
C22	H48	1.084507
C22	H47	1.082667

Solvation input


CPCM Dielectric	-0.03419486Eh
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	-965.41755422	Eh
Nuclear Repulsion	1787.82535533	Eh
Electronic Energy	-2753.24290955	Eh
One Electron Energy	-4861.67056457	Eh
Two Electron Energy	2108.42765502	Eh
Potential Energy	-1926.39560935	Eh
Kinetic Energy	960.97805513	Eh
Virial Ratio	2.00461977
Dispersion correction	-0.022307147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.55344	-20.34990	2.20354
y	0.15648	0.13479	0.29127
z	-9.20805	8.52034	-0.68772
μ [Debye]			5.91393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41755422	Eh
Final Single Point Energy	-965.43986137
CPCM Dielectric	-0.03419486	Eh
Nuclear Repulsion	1787.82535533	Eh
Dispersion correction	-0.022307147	Eh

Report data

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