Bioallethrin_CONF162_water

Title:	Bioallethrin_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454030
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_CONF162_water
O	-0.301845	-0.013404	0.957497
O	0.547261	-1.941863	0.190391
O	-4.806643	1.128367	1.174733
C	3.040244	-1.015251	1.897622
C	3.271538	-0.785769	0.446510
C	1.995379	-0.260430	1.085028
C	3.789953	-0.176305	2.903699
C	2.766419	-2.416826	2.383883
C	4.285370	0.165375	-0.075989
C	0.707262	-0.853004	0.695323
C	4.214987	0.756322	-1.271767
C	-1.635569	-0.384183	0.600940
C	3.073657	0.554766	-2.220196
C	5.287423	1.683866	-1.753562
C	-2.630437	0.147228	1.621283
C	-2.042570	0.251051	-0.705215
C	-3.226894	0.875925	-0.600772
C	-3.714817	0.771679	0.776827
C	-1.221329	0.080695	-1.926363
C	-4.020776	1.524706	-1.681840
C	-4.855811	0.576101	-2.494112
C	-4.869976	-0.747503	-2.395175
H	3.104391	-1.662889	-0.173375
H	1.957145	0.805672	1.276122
H	4.776707	-0.601692	3.096869
H	3.929061	0.852885	2.573148
H	3.252315	-0.147158	3.852892
H	2.113017	-2.408764	3.257750
H	2.311636	-3.051898	1.627777
H	3.704556	-2.888492	2.681224
H	5.146759	0.367345	0.554064
H	-1.709780	-1.470243	0.514559
H	2.314353	-0.129326	-1.844597
H	3.431799	0.164672	-3.176273
H	2.586197	1.507840	-2.441553
H	5.727773	1.322881	-2.686367
H	6.089134	1.800822	-1.024816
H	4.878069	2.674006	-1.969348
H	-2.180918	0.924659	2.243999
H	-3.027103	-0.621015	2.283930
H	-1.654415	0.585817	-2.786386
H	-0.210222	0.467561	-1.783042
H	-1.119698	-0.978618	-2.169246
H	-3.358908	2.068011	-2.362783
H	-4.676038	2.286922	-1.251181
H	-5.490989	1.054925	-3.232625
H	-5.508339	-1.343846	-3.033871
H	-4.265971	-1.287380	-1.676029

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	1.429486
O1	C10	1.338641
O2	C10	1.210855
O3	C18	1.215582
C4	C8	1.508590
C4	C5	1.487241
C4	C6	1.523748
C4	C7	1.509333
C5	H23	1.086984
C5	C6	1.520614
C5	C9	1.485105
C6	H24	1.083768
C6	C10	1.470462
C7	H25	1.091766
C7	H27	1.091271
C7	H26	1.089884
C8	H30	1.091321
C8	H28	1.091166
C8	H29	1.087125
C9	H31	1.086163
C9	C11	1.335686
C11	C14	1.497526
C11	C13	1.497590
C12	C16	1.508381
C12	H32	1.092014
C12	C15	1.520940
C13	H33	1.088852
C13	H34	1.092942
C13	H35	1.093145
C14	H37	1.089720
C14	H38	1.092937
C14	H36	1.092860
C15	H40	1.089331
C15	C18	1.509611
C15	H39	1.092814
C16	C17	1.343130
C16	C19	1.481439
C17	C20	1.489924
C17	C18	1.465167
C19	H43	1.091543
C19	H41	1.087360
C19	H42	1.092036
C20	H45	1.093530
C20	H44	1.094044
C20	C21	1.502305
C21	H46	1.085415
C21	C22	1.327372
C22	H48	1.083264
C22	H47	1.082158

Solvation input


CPCM Dielectric	-0.03558284Eh
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	-965.41745228	Eh
Nuclear Repulsion	1810.87013035	Eh
Electronic Energy	-2776.28758263	Eh
One Electron Energy	-4907.75704039	Eh
Two Electron Energy	2131.46945776	Eh
Potential Energy	-1926.41725248	Eh
Kinetic Energy	960.99980020	Eh
Virial Ratio	2.00459693
Dispersion correction	-0.023730542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.69056	-18.49340	2.19717
y	0.58115	-0.06825	0.51290
z	-6.88760	6.13841	-0.74919
μ [Debye]			6.04279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41745228	Eh
Final Single Point Energy	-965.44118282
CPCM Dielectric	-0.03558284	Eh
Nuclear Repulsion	1810.87013035	Eh
Dispersion correction	-0.023730542	Eh

Report data

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