Bioallethrin_S_CONF244_water

Title:	Bioallethrin_S_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454270
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_CONF244_water
O	-0.185891	-0.379347	-0.894157
O	0.183374	0.460428	-2.936292
O	-3.698776	-2.497400	1.060802
C	2.215012	1.461980	-0.161963
C	2.568788	0.005605	-0.094968
C	1.924884	0.556718	-1.349152
C	1.103616	1.965013	0.726203
C	3.302474	2.486061	-0.377989
C	3.964204	-0.479735	-0.161510
C	0.566858	0.216886	-1.812422
C	4.578433	-1.234947	0.755128
C	-1.536119	-0.756977	-1.198017
C	5.997062	-1.680617	0.563724
C	3.951329	-1.701281	2.033407
C	-1.874688	-2.054605	-0.478619
C	-2.494184	0.265331	-0.639088
C	-3.366117	-0.286408	0.220077
C	-3.075181	-1.714582	0.370398
C	-2.418843	1.688991	-1.044733
C	-4.444594	0.403386	0.992865
C	-3.879479	1.010883	2.243190
C	-3.855169	2.312432	2.501912
H	1.906831	-0.572606	0.539918
H	2.593699	0.714715	-2.188582
H	0.565410	2.791268	0.257201
H	0.381944	1.196417	0.993847
H	1.530971	2.342290	1.657214
H	3.791979	2.729245	0.567099
H	4.069649	2.147452	-1.073169
H	2.879726	3.409624	-0.777688
H	4.530520	-0.190022	-1.042388
H	-1.662453	-0.846417	-2.278315
H	6.071055	-2.770810	0.596676
H	6.413142	-1.343077	-0.385195
H	6.636910	-1.305835	1.366853
H	4.550538	-1.377655	2.888345
H	2.937833	-1.336053	2.187365
H	3.924267	-2.793320	2.075202
H	-1.055646	-2.394690	0.158364
H	-2.109348	-2.868037	-1.165955
H	-3.324297	2.235207	-0.786084
H	-2.250240	1.785221	-2.117767
H	-1.583215	2.186361	-0.544861
H	-4.917126	1.175715	0.383287
H	-5.221517	-0.320857	1.251995
H	-3.450897	0.314603	2.958169
H	-3.421910	2.697264	3.416138
H	-4.269538	3.039989	1.813528

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	1.434591
O1	C10	1.328659
O2	C10	1.212211
O3	C18	1.215867
C4	C8	1.509299
C4	C5	1.500225
C4	C7	1.509000
C4	C6	1.520885
C5	C6	1.513709
C5	C9	1.478908
C5	H23	1.084249
C6	H24	1.084859
C6	C10	1.474564
C7	H25	1.091937
C7	H27	1.091674
C7	H26	1.087742
C8	H28	1.091762
C8	H30	1.091533
C8	H29	1.089261
C9	H31	1.086551
C9	C11	1.337104
C11	C14	1.498240
C11	C13	1.499255
C12	H32	1.091331
C12	C15	1.521841
C12	C16	1.508444
C13	H34	1.089726
C13	H33	1.093198
C13	H35	1.093107
C14	H36	1.093025
C14	H37	1.088241
C14	H38	1.093174
C15	H39	1.091895
C15	H40	1.090490
C15	C18	1.509182
C16	C17	1.342702
C16	C19	1.482239
C17	C20	1.495369
C17	C18	1.465238
C19	H42	1.090454
C19	H41	1.088622
C19	H43	1.093400
C20	H44	1.091496
C20	C21	1.500573
C20	H45	1.093291
C21	C22	1.327237
C21	H46	1.086132
C22	H47	1.082413
C22	H48	1.083934

Solvation input


CPCM Dielectric	-0.03630657Eh
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	-965.41607784	Eh
Nuclear Repulsion	1824.01158341	Eh
Electronic Energy	-2789.42766125	Eh
One Electron Energy	-4933.72891609	Eh
Two Electron Energy	2144.30125484	Eh
Potential Energy	-1926.41279443	Eh
Kinetic Energy	960.99671659	Eh
Virial Ratio	2.00459873
Dispersion correction	-0.023818471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.31888	-17.05977	1.25911
y	9.81720	-8.56507	1.25213
z	9.75297	-9.47344	0.27952
μ [Debye]			4.56910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41607784	Eh
Final Single Point Energy	-965.43989631
CPCM Dielectric	-0.03630657	Eh
Nuclear Repulsion	1824.01158341	Eh
Dispersion correction	-0.023818471	Eh

Report data

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