Bioallethrin_S_CONF206_water

Title:	Bioallethrin_S_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454259
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_CONF206_water
O	-0.517538	-0.024715	-0.233264
O	0.645109	-1.610302	-1.292456
O	-4.616339	-1.935463	0.686755
C	2.770455	-0.954999	0.927360
C	3.159333	-0.285608	-0.352634
C	1.760605	-0.089284	0.183951
C	2.634263	-2.456736	0.955331
C	3.284811	-0.382816	2.224748
C	4.085116	0.875070	-0.391779
C	0.612298	-0.672209	-0.528079
C	5.403256	0.786971	-0.587061
C	-1.727758	-0.485392	-0.841562
C	6.268296	2.008860	-0.639105
C	6.123660	-0.513185	-0.765359
C	-2.344318	-1.682882	-0.129064
C	-2.749285	0.612638	-0.722184
C	-3.896072	0.172244	-0.180558
C	-3.749922	-1.237094	0.196717
C	-2.448918	1.972548	-1.225563
C	-5.152860	0.950658	0.050941
C	-5.029146	1.864319	1.234014
C	-5.200103	3.179760	1.186384
H	3.220632	-0.959846	-1.202892
H	1.558558	0.868278	0.651608
H	3.576111	-2.897617	1.287012
H	1.861861	-2.770164	1.660372
H	2.401463	-2.886736	-0.015675
H	4.299475	-0.738965	2.416939
H	3.311755	0.706761	2.222491
H	2.657838	-0.699053	3.060605
H	3.646863	1.859214	-0.253110
H	-1.547882	-0.691654	-1.900235
H	6.787536	2.080771	-1.598243
H	5.695425	2.924978	-0.496900
H	7.044518	1.971602	0.129349
H	6.614074	-0.555462	-1.741158
H	6.916173	-0.615572	-0.019908
H	5.472707	-1.381708	-0.679166
H	-1.815063	-1.917957	0.797795
H	-2.355295	-2.588386	-0.735904
H	-2.027194	1.921636	-2.231296
H	-1.701600	2.460499	-0.596492
H	-3.331022	2.608868	-1.249565
H	-5.407757	1.530146	-0.839122
H	-5.975856	0.250166	0.217812
H	-4.783226	1.390589	2.180017
H	-5.107290	3.794392	2.072585
H	-5.450001	3.688674	0.262314

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	1.335176
O1	C12	1.430693
O2	C10	1.210524
O3	C18	1.215950
C4	C7	1.508159
C4	C5	1.495893
C4	C6	1.523784
C4	C8	1.508367
C5	C6	1.510929
C5	C9	1.485187
C5	H23	1.086873
C6	H24	1.084643
C6	C10	1.471529
C7	H26	1.091753
C7	H25	1.091543
C7	H27	1.087175
C8	H29	1.089912
C8	H30	1.091677
C8	H28	1.092393
C9	C11	1.335436
C9	H31	1.086202
C11	C14	1.497056
C11	C13	1.498004
C12	C16	1.504473
C12	H32	1.093475
C12	C15	1.523739
C13	H34	1.089805
C13	H33	1.093036
C13	H35	1.092900
C14	H38	1.088807
C14	H36	1.092921
C14	H37	1.092821
C15	C18	1.510160
C15	H39	1.092904
C15	H40	1.090098
C16	C19	1.480867
C16	C17	1.342545
C17	C18	1.466264
C17	C20	1.496341
C19	H42	1.091930
C19	H41	1.091761
C19	H43	1.087928
C20	C21	1.499914
C20	H44	1.092241
C20	H45	1.093553
C21	H46	1.086194
C21	C22	1.327358
C22	H47	1.082469
C22	H48	1.084135

Solvation input


CPCM Dielectric	-0.03520973Eh
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	-965.41831783	Eh
Nuclear Repulsion	1768.70641531	Eh
Electronic Energy	-2734.12473314	Eh
One Electron Energy	-4823.57956456	Eh
Two Electron Energy	2089.45483142	Eh
Potential Energy	-1926.41969496	Eh
Kinetic Energy	961.00137713	Eh
Virial Ratio	2.00459619
Dispersion correction	-0.022377253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.94530	-22.16912	1.77618
y	9.02146	-7.02770	1.99377
z	3.40549	-3.66671	-0.26122
μ [Debye]			6.81948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41831783	Eh
Final Single Point Energy	-965.44069509
CPCM Dielectric	-0.03520973	Eh
Nuclear Repulsion	1768.70641531	Eh
Dispersion correction	-0.022377253	Eh

Report data

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