Bioallethrin_CONF105_water

Title:	Bioallethrin_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454012
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_CONF105_water
O	-0.340253	0.078412	0.967422
O	0.590816	-1.944798	1.222639
O	-4.749157	1.335459	0.692886
C	3.092985	-0.239867	2.086641
C	3.247396	-0.693431	0.678432
C	1.965145	0.010596	1.094117
C	3.819810	1.002687	2.541825
C	2.942906	-1.270095	3.178244
C	4.174186	-0.040357	-0.281061
C	0.703790	-0.744266	1.112423
C	3.992616	0.001978	-1.603629
C	-1.666393	-0.456820	0.924547
C	2.797384	-0.582850	-2.290274
C	4.991864	0.654577	-2.508230
C	-2.640098	0.517926	1.570270
C	-2.138537	-0.595333	-0.502207
C	-3.315537	0.021352	-0.695715
C	-3.719085	0.709747	0.533911
C	-1.348654	-1.365344	-1.491083
C	-4.133123	0.102827	-1.944280
C	-3.775031	1.331660	-2.727076
C	-4.588830	2.358040	-2.939267
H	3.119453	-1.764308	0.539125
H	1.863999	1.041681	0.776407
H	4.842671	0.762179	2.838077
H	3.867688	1.768622	1.767866
H	3.320172	1.440275	3.407784
H	2.307923	-0.899026	3.984468
H	2.529135	-2.211786	2.826248
H	3.922598	-1.487679	3.607397
H	5.071863	0.411034	0.131783
H	-1.691614	-1.430189	1.418812
H	2.253559	0.189914	-2.839948
H	2.098233	-1.063289	-1.607748
H	3.105299	-1.325330	-3.030848
H	5.386586	-0.058588	-3.236226
H	5.832786	1.074375	-1.956782
H	4.529069	1.459259	-3.085208
H	-2.166043	1.479718	1.778734
H	-3.058148	0.150463	2.507585
H	-1.127558	-2.365743	-1.116201
H	-1.864256	-1.460823	-2.444269
H	-0.388136	-0.880093	-1.681268
H	-5.194815	0.116689	-1.689496
H	-3.963141	-0.785387	-2.556869
H	-2.763306	1.358571	-3.121021
H	-4.271210	3.220383	-3.510942
H	-5.604115	2.369731	-2.560494

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	1.337105
O1	C12	1.430720
O2	C10	1.210862
O3	C18	1.215663
C4	C5	1.487486
C4	C8	1.508473
C4	C7	1.509771
C4	C6	1.523108
C5	C9	1.485285
C5	H23	1.087453
C5	C6	1.520729
C6	H24	1.083654
C6	C10	1.470091
C7	H26	1.089936
C7	H25	1.091721
C7	H27	1.091332
C8	H30	1.091472
C8	H28	1.091280
C8	H29	1.087147
C9	H31	1.086286
C9	C11	1.335644
C11	C14	1.497560
C11	C13	1.497359
C12	C16	1.509216
C12	H32	1.091962
C12	C15	1.521575
C13	H35	1.092949
C13	H34	1.088795
C13	H33	1.093184
C14	H38	1.092976
C14	H37	1.089713
C14	H36	1.092881
C15	H40	1.090117
C15	H39	1.092350
C15	C18	1.508326
C16	C19	1.481455
C16	C17	1.342786
C17	C20	1.494657
C17	C18	1.465851
C19	H43	1.092810
C19	H41	1.090971
C19	H42	1.087899
C20	H44	1.091924
C20	C21	1.500343
C20	H45	1.092284
C21	H46	1.086050
C21	C22	1.326932
C22	H47	1.082280
C22	H48	1.083702

Solvation input


CPCM Dielectric	-0.03567926Eh
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	-965.41743287	Eh
Nuclear Repulsion	1807.84139138	Eh
Electronic Energy	-2773.25882425	Eh
One Electron Energy	-4901.73345496	Eh
Two Electron Energy	2128.47463071	Eh
Potential Energy	-1926.42637713	Eh
Kinetic Energy	961.00894426	Eh
Virial Ratio	2.00458735
Dispersion correction	-0.023299314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.28868	-18.24800	2.04067
y	0.92832	-1.25846	-0.33014
z	-8.10272	7.32471	-0.77801
μ [Debye]			5.61423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41743287	Eh
Final Single Point Energy	-965.44073218
CPCM Dielectric	-0.03567926	Eh
Nuclear Repulsion	1807.84139138	Eh
Dispersion correction	-0.023299314	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License