Bioallethrin_CONF126_water

Title:	Bioallethrin_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454016
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_CONF126_water
O	-0.341605	0.050904	0.956395
O	0.641260	-1.952361	1.171309
O	-4.785522	1.180907	0.682135
C	3.081373	-0.173031	2.107536
C	3.270294	-0.634770	0.706266
C	1.964279	0.040975	1.094316
C	3.770842	1.088970	2.566833
C	2.933850	-1.199431	3.202892
C	4.187333	0.027747	-0.255334
C	0.723094	-0.747062	1.088573
C	4.046869	-0.021791	-1.582830
C	-1.649549	-0.521135	0.860607
C	2.914065	-0.726186	-2.263006
C	5.025865	0.643255	-2.500270
C	-2.665072	0.380001	1.546718
C	-2.092139	-0.585466	-0.581176
C	-3.287074	0.001396	-0.757179
C	-3.732733	0.599476	0.504923
C	-1.255805	-1.266306	-1.597147
C	-4.095723	0.135058	-2.006717
C	-3.868154	1.477165	-2.637447
C	-4.785078	2.431369	-2.733769
H	3.169025	-1.709407	0.576299
H	1.843014	1.067296	0.767836
H	3.246177	1.520811	3.420737
H	4.793483	0.873882	2.882831
H	3.815444	1.850497	1.788488
H	2.290729	-0.828540	4.003044
H	2.527358	-2.145179	2.852348
H	3.912163	-1.408870	3.639509
H	5.035268	0.567404	0.156467
H	-1.650873	-1.523479	1.293277
H	2.331849	-0.023333	-2.864433
H	2.232133	-1.218900	-1.572038
H	3.291030	-1.482205	-2.956221
H	5.482369	-0.081891	-3.178691
H	5.824561	1.145611	-1.955208
H	4.528246	1.383772	-3.131650
H	-2.227156	1.342385	1.820862
H	-3.085012	-0.057310	2.452649
H	-1.730065	-1.286199	-2.575928
H	-0.291858	-0.763453	-1.706518
H	-1.042145	-2.293368	-1.295751
H	-5.155062	0.006733	-1.774083
H	-3.825414	-0.653990	-2.711406
H	-2.865603	1.655408	-3.014901
H	-4.559899	3.385228	-3.192731
H	-5.794162	2.293948	-2.363322

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	1.430777
O1	C10	1.337088
O2	C10	1.210904
O3	C18	1.215661
C4	C5	1.487431
C4	C8	1.508332
C4	C7	1.509625
C4	C6	1.523257
C5	H23	1.087194
C5	C6	1.520819
C5	C9	1.484777
C6	H24	1.083803
C6	C10	1.470230
C7	H27	1.089832
C7	H26	1.091747
C7	H25	1.091289
C8	H30	1.091602
C8	H28	1.091516
C8	H29	1.087454
C9	H31	1.086188
C9	C11	1.335826
C11	C14	1.497470
C11	C13	1.497350
C12	C16	1.509557
C12	H32	1.091741
C12	C15	1.521210
C13	H33	1.093020
C13	H34	1.088685
C13	H35	1.092801
C14	H38	1.092992
C14	H37	1.089665
C14	H36	1.092926
C15	H39	1.092295
C15	C18	1.507782
C15	H40	1.090092
C16	C19	1.481619
C16	C17	1.342853
C17	C20	1.494364
C17	C18	1.466019
C19	H42	1.092711
C19	H43	1.091488
C19	H41	1.087810
C20	H44	1.092147
C20	C21	1.500286
C20	H45	1.091902
C21	H46	1.085979
C21	C22	1.326851
C22	H47	1.082219
C22	H48	1.083682

Solvation input


CPCM Dielectric	-0.03594760Eh
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	-965.41748545	Eh
Nuclear Repulsion	1806.62325277	Eh
Electronic Energy	-2772.04073822	Eh
One Electron Energy	-4899.32853734	Eh
Two Electron Energy	2127.28779912	Eh
Potential Energy	-1926.42889619	Eh
Kinetic Energy	961.01141073	Eh
Virial Ratio	2.00458483
Dispersion correction	-0.023276103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.30843	-18.23254	2.07589
y	1.38381	-1.63001	-0.24620
z	-7.85094	7.03885	-0.81210
μ [Debye]			5.70034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41748545	Eh
Final Single Point Energy	-965.44076156
CPCM Dielectric	-0.0359476	Eh
Nuclear Repulsion	1806.62325277	Eh
Dispersion correction	-0.023276103	Eh

Report data

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