Bioallethrin_CONF256_water

Title:	Bioallethrin_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454056
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_CONF256_water
O	-0.020098	0.262437	0.605241
O	0.139956	-0.721687	2.609743
O	-3.573861	2.399527	-1.396973
C	2.479698	-1.482923	-0.000019
C	2.803229	-0.020679	0.084133
C	2.045490	-0.683872	1.218576
C	3.562615	-2.506250	0.243914
C	1.472993	-1.937897	-1.028282
C	4.166842	0.481027	0.346725
C	0.639647	-0.394113	1.555091
C	4.788483	1.475951	-0.295173
C	-1.402405	0.589917	0.785372
C	4.204552	2.265829	-1.426958
C	6.174842	1.888624	0.098222
C	-1.714314	1.902642	0.082353
C	-2.292255	-0.432417	0.120469
C	-3.147724	0.141791	-0.741401
C	-2.912787	1.587713	-0.778281
C	-2.212194	-1.868102	0.479790
C	-4.242715	-0.516170	-1.521337
C	-5.469032	-0.701208	-0.677781
C	-6.021679	-1.876995	-0.405668
H	2.195824	0.599569	-0.564605
H	2.625282	-0.898442	2.109887
H	3.121862	-3.464081	0.525636
H	4.146518	-2.666387	-0.664581
H	4.251395	-2.216846	1.036107
H	1.996106	-2.234292	-1.939294
H	0.918205	-2.808893	-0.673866
H	0.756605	-1.168020	-1.305109
H	4.705671	-0.008759	1.152891
H	-1.633893	0.645162	1.851061
H	3.240511	1.898433	-1.772474
H	4.884327	2.263477	-2.282211
H	4.078120	3.312996	-1.140127
H	6.555641	1.306748	0.937375
H	6.203775	2.944643	0.379176
H	6.870822	1.773528	-0.736667
H	-0.888007	2.222207	-0.556896
H	-1.928098	2.718670	0.772501
H	-2.945828	-2.467063	-0.055078
H	-1.223490	-2.276473	0.259637
H	-2.377198	-2.001126	1.550886
H	-3.908090	-1.479914	-1.909092
H	-4.485954	0.105723	-2.387132
H	-5.903191	0.203936	-0.263445
H	-6.902346	-1.956095	0.218650
H	-5.612899	-2.803122	-0.793270

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	1.329863
O1	C12	1.431944
O2	C10	1.212141
O3	C18	1.216076
C4	C5	1.499970
C4	C8	1.509232
C4	C6	1.520524
C4	C7	1.509772
C5	C6	1.516890
C5	H23	1.083748
C5	C9	1.476517
C6	H24	1.084728
C6	C10	1.474312
C7	H25	1.091362
C7	H27	1.088918
C7	H26	1.091765
C8	H30	1.087454
C8	H28	1.091531
C8	H29	1.091803
C9	H31	1.086338
C9	C11	1.337290
C11	C14	1.499016
C11	C13	1.498606
C12	H32	1.091939
C12	C15	1.521437
C12	C16	1.509667
C13	H34	1.092500
C13	H35	1.093076
C13	H33	1.087996
C14	H37	1.093137
C14	H36	1.089846
C14	H38	1.093012
C15	H40	1.089913
C15	H39	1.092495
C15	C18	1.508711
C16	C19	1.482131
C16	C17	1.343265
C17	C18	1.465348
C17	C20	1.496736
C19	H42	1.092140
C19	H43	1.091865
C19	H41	1.087684
C20	H44	1.091389
C20	C21	1.499893
C20	H45	1.093397
C21	C22	1.327381
C21	H46	1.086027
C22	H48	1.083996
C22	H47	1.082407

Solvation input


CPCM Dielectric	-0.03674253Eh
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	-965.41659789	Eh
Nuclear Repulsion	1807.05873135	Eh
Electronic Energy	-2772.47532924	Eh
One Electron Energy	-4899.73114460	Eh
Two Electron Energy	2127.25581537	Eh
Potential Energy	-1926.40965775	Eh
Kinetic Energy	960.99305986	Eh
Virial Ratio	2.00460309
Dispersion correction	-0.023394270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.63352	-16.07570	1.55781
y	-7.69714	6.51565	-1.18149
z	-5.87253	5.48635	-0.38618
μ [Debye]			5.06567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41659789	Eh
Final Single Point Energy	-965.43999216
CPCM Dielectric	-0.03674253	Eh
Nuclear Repulsion	1807.05873135	Eh
Dispersion correction	-0.023394270	Eh

Report data

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