Bioallethrin_S_CONF51_water

Title:	Bioallethrin_S_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454293
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_CONF51_water
O	-0.216162	-0.345367	-1.574735
O	-0.079211	0.108341	0.612921
O	-3.762319	-2.364898	0.830170
C	2.403926	1.780588	-0.427486
C	2.831648	0.570956	0.327817
C	1.825137	0.420030	-0.798682
C	1.547534	2.811249	0.265869
C	3.330751	2.377782	-1.458313
C	4.186794	-0.023347	0.209236
C	0.435813	0.058824	-0.481596
C	4.491657	-1.280134	0.543627
C	-1.588155	-0.732906	-1.484961
C	5.892904	-1.799083	0.443192
C	3.482081	-2.267753	1.041813
C	-1.886706	-1.982151	-0.662101
C	-2.508534	0.329391	-0.939158
C	-3.422076	-0.194236	-0.105036
C	-3.120063	-1.608406	0.125651
C	-2.395799	1.734667	-1.393530
C	-4.578790	0.483656	0.546335
C	-4.293113	1.071537	1.896977
C	-3.111866	1.134820	2.498616
H	2.379808	0.481901	1.312326
H	2.195653	0.012359	-1.732177
H	0.872209	3.300528	-0.439135
H	0.950712	2.398237	1.076320
H	2.186661	3.584374	0.696621
H	4.044948	3.055201	-0.986144
H	3.896104	1.623556	-2.005111
H	2.762561	2.956378	-2.188625
H	4.982553	0.624400	-0.147069
H	-1.857164	-0.899844	-2.530266
H	6.591999	-1.035356	0.103377
H	6.242042	-2.171982	1.409350
H	5.948554	-2.642259	-0.249957
H	3.719842	-2.581121	2.061801
H	2.462959	-1.884423	1.039811
H	3.499510	-3.174376	0.432263
H	-1.078958	-2.250732	0.020490
H	-2.081609	-2.856086	-1.284448
H	-1.515021	2.212827	-0.956745
H	-3.263197	2.327128	-1.109014
H	-2.276792	1.786889	-2.477019
H	-4.965541	1.277106	-0.099933
H	-5.405196	-0.226545	0.646911
H	-5.161948	1.483955	2.400755
H	-3.012959	1.589062	3.475914
H	-2.206410	0.744142	2.052528

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	1.428499
O1	C10	1.335438
O2	C10	1.210648
O3	C18	1.217013
C4	C6	1.524435
C4	C8	1.509387
C4	C5	1.488838
C4	C7	1.508778
C5	C6	1.518171
C5	H23	1.086898
C5	C9	1.484479
C6	H24	1.083924
C6	C10	1.470114
C7	H25	1.092011
C7	H27	1.091674
C7	H26	1.087937
C8	H28	1.091750
C8	H29	1.089710
C8	H30	1.091315
C9	C11	1.335767
C9	H31	1.086168
C11	C13	1.497628
C11	C14	1.497606
C12	C16	1.507804
C12	C15	1.525400
C12	H32	1.092198
C13	H34	1.092892
C13	H33	1.089719
C13	H35	1.092931
C14	H36	1.093209
C14	H37	1.088832
C14	H38	1.092621
C15	H40	1.090443
C15	C18	1.510433
C15	H39	1.091111
C16	C19	1.481203
C16	C17	1.343318
C17	C18	1.464345
C17	C20	1.490573
C19	H41	1.093247
C19	H43	1.091255
C19	H42	1.088273
C20	C21	1.500483
C20	H44	1.093984
C20	H45	1.094280
C21	C22	1.327147
C21	H46	1.085705
C22	H47	1.082234
C22	H48	1.082347

Solvation input


CPCM Dielectric	-0.03780001Eh
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	-965.41565852	Eh
Nuclear Repulsion	1851.51149520	Eh
Electronic Energy	-2816.92715372	Eh
One Electron Energy	-4989.89452422	Eh
Two Electron Energy	2172.96737051	Eh
Potential Energy	-1926.41472083	Eh
Kinetic Energy	960.99906231	Eh
Virial Ratio	2.00459584
Dispersion correction	-0.024851939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.82492	-17.39352	1.43139
y	8.86527	-7.37247	1.49279
z	0.47226	-2.79238	-2.32012
μ [Debye]			7.90016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41565852	Eh
Final Single Point Energy	-965.44051046
CPCM Dielectric	-0.03780001	Eh
Nuclear Repulsion	1851.5114952	Eh
Dispersion correction	-0.024851939	Eh

Report data

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