Bioallethrin_CONF297_water

Title:	Bioallethrin_CONF297_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454066
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_CONF297_water
O	-0.123524	0.204540	1.395222
O	0.208524	-0.182681	-0.783062
O	-3.628540	2.050186	-1.203839
C	2.708685	-1.718104	0.438201
C	3.119230	-0.476943	-0.274686
C	2.020704	-0.396948	0.766743
C	3.591609	-2.267946	1.531537
C	1.969833	-2.791362	-0.322644
C	4.422866	0.194515	-0.036904
C	0.637519	-0.125093	0.347196
C	4.646472	1.498160	-0.223179
C	-1.510294	0.482900	1.199916
C	3.585923	2.458457	-0.666532
C	6.002302	2.097788	-0.009937
C	-1.836824	1.741990	0.404269
C	-2.281966	-0.625325	0.526956
C	-3.141443	-0.138437	-0.383306
C	-2.968295	1.311490	-0.497290
C	-2.105486	-2.031162	0.961932
C	-4.185584	-0.858435	-1.174560
C	-5.543953	-0.642281	-0.573036
C	-6.526752	0.039102	-1.148322
H	2.748842	-0.405821	-1.294417
H	2.291262	0.025109	1.727864
H	4.076464	-1.484986	2.114116
H	3.007340	-2.878583	2.221934
H	4.372737	-2.903807	1.109934
H	1.292017	-3.341015	0.333868
H	1.391224	-2.403499	-1.158345
H	2.685076	-3.508896	-0.729499
H	5.251896	-0.433267	0.277295
H	-1.883643	0.578120	2.221913
H	3.806024	2.838366	-1.669181
H	3.555609	3.330663	-0.007598
H	2.588301	2.019826	-0.689966
H	6.738288	1.353873	0.295257
H	5.969144	2.876332	0.756552
H	6.365469	2.579076	-0.921889
H	-0.999921	2.095151	-0.200925
H	-2.143650	2.572696	1.040230
H	-2.183195	-2.107183	2.048343
H	-2.842687	-2.696493	0.517875
H	-1.114958	-2.406887	0.692880
H	-3.961603	-1.926805	-1.202018
H	-4.174313	-0.504886	-2.208187
H	-5.695512	-1.071509	0.413129
H	-7.484182	0.169149	-0.660196
H	-6.413811	0.487922	-2.128417

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	1.336489
O1	C12	1.427851
O2	C10	1.210304
O3	C18	1.216884
C4	C6	1.525356
C4	C7	1.509061
C4	C5	1.489039
C4	C8	1.508864
C5	C6	1.515827
C5	H23	1.087243
C5	C9	1.485551
C6	H24	1.084014
C6	C10	1.470757
C7	H25	1.089729
C7	H27	1.091893
C7	H26	1.091282
C8	H28	1.092044
C8	H30	1.091769
C8	H29	1.087944
C9	C11	1.335735
C9	H31	1.086334
C11	C13	1.497831
C11	C14	1.497765
C12	C15	1.524790
C12	H32	1.092215
C12	C16	1.508813
C13	H33	1.094569
C13	H35	1.090044
C13	H34	1.093552
C14	H37	1.093040
C14	H36	1.090059
C14	H38	1.093245
C15	H39	1.091508
C15	H40	1.090257
C15	C18	1.509426
C16	C19	1.482136
C16	C17	1.343256
C17	C20	1.494895
C17	C18	1.464671
C19	H41	1.091836
C19	H43	1.093025
C19	H42	1.087804
C20	H44	1.091941
C20	C21	1.501239
C20	H45	1.092478
C21	H46	1.086153
C21	C22	1.327076
C22	H48	1.083873
C22	H47	1.082521

Solvation input


CPCM Dielectric	-0.03946104Eh
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	-965.41491424	Eh
Nuclear Repulsion	1822.74049324	Eh
Electronic Energy	-2788.15540747	Eh
One Electron Energy	-4932.22397531	Eh
Two Electron Energy	2144.06856784	Eh
Potential Energy	-1926.41160965	Eh
Kinetic Energy	960.99669541	Eh
Virial Ratio	2.00459754
Dispersion correction	-0.023863543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.77269	-15.10623	1.66646
y	-6.58997	5.04907	-1.54090
z	2.40031	-0.16316	2.23715
μ [Debye]			8.10044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41491424	Eh
Final Single Point Energy	-965.43877778
CPCM Dielectric	-0.03946104	Eh
Nuclear Repulsion	1822.74049324	Eh
Dispersion correction	-0.023863543	Eh

Report data

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