Allethrin_RR_CONF230_octanol

Title:	Allethrin_RR_CONF230_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453529
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF230_octanol
O	0.054196	-0.950647	0.136168
O	0.822408	-2.958746	0.729720
O	-4.298587	-0.982420	1.727387
C	2.562652	-0.014094	1.732035
C	2.646464	0.273917	0.260953
C	2.323810	-1.131401	0.730971
C	3.823755	-0.130220	2.553164
C	1.408273	0.571558	2.510302
C	3.914435	0.521610	-0.451315
C	1.011906	-1.779682	0.540602
C	4.080964	1.426271	-1.421312
C	-1.258060	-1.481449	-0.068362
C	5.397721	1.582101	-2.118512
C	2.975094	2.328971	-1.903191
C	-2.045613	-1.719657	1.211828
C	-2.031298	-0.439205	-0.828005
C	-3.200301	-0.143824	-0.225996
C	-3.327760	-0.947169	1.003217
C	-1.491551	0.081781	-2.106554
C	-4.265373	0.754219	-0.650723
C	-4.093124	1.904770	-1.305302
C	-5.199728	2.796571	-1.748300
H	1.797289	0.827632	-0.123250
H	3.133110	-1.851765	0.673429
H	4.168827	0.856340	2.869324
H	3.637555	-0.718805	3.453808
H	4.639697	-0.610394	2.014425
H	0.541698	0.797930	1.892486
H	1.089044	-0.101823	3.308938
H	1.720695	1.506334	2.979921
H	4.762328	-0.097694	-0.173880
H	-1.186778	-2.391345	-0.672255
H	5.782982	2.599611	-2.010169
H	6.152299	0.893551	-1.737555
H	5.294885	1.406794	-3.193227
H	2.229006	1.780788	-2.484421
H	2.446390	2.818142	-1.083979
H	3.363701	3.115147	-2.551001
H	-1.529280	-1.320029	2.088625
H	-2.249173	-2.772908	1.405804
H	-2.285652	0.417826	-2.773367
H	-0.901491	-0.678154	-2.620731
H	-0.830944	0.935875	-1.936312
H	-5.274218	0.450417	-0.383508
H	-3.088062	2.249655	-1.527992
H	-5.099316	3.792810	-1.311493
H	-5.175703	2.933567	-2.832135
H	-6.179226	2.401847	-1.478794

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	1.329690
O1	C12	1.430244
O2	C10	1.209077
O3	C18	1.211681
C4	C8	1.510390
C4	C7	1.509344
C4	C5	1.501352
C4	C6	1.519062
C5	H23	1.084117
C5	C6	1.516556
C5	C9	1.475272
C6	C10	1.475670
C6	H24	1.084989
C7	H26	1.091908
C7	H27	1.089297
C7	H25	1.091940
C8	H29	1.092323
C8	H30	1.091767
C8	H28	1.088069
C9	H31	1.086016
C9	C11	1.336801
C11	C14	1.506660
C11	C13	1.498072
C12	H32	1.094385
C12	C16	1.503738
C12	C15	1.521798
C13	H35	1.093764
C13	H33	1.093385
C13	H34	1.090237
C14	H37	1.090837
C14	H38	1.090296
C14	H36	1.093152
C15	H40	1.090138
C15	H39	1.093195
C15	C18	1.511343
C16	C19	1.482377
C16	C17	1.347677
C17	C18	1.473965
C17	C20	1.456452
C19	H43	1.093097
C19	H41	1.090029
C19	H42	1.090894
C20	C21	1.334882
C20	H44	1.086953
C21	H45	1.085673
C21	C22	1.488667
C22	H48	1.089888
C22	H47	1.092723
C22	H46	1.092417

Solvation input


CPCM Dielectric	-0.03053928Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.43421856	Eh
Nuclear Repulsion	1807.33922459	Eh
Electronic Energy	-2772.77344316	Eh
One Electron Energy	-4900.47794094	Eh
Two Electron Energy	2127.70449778	Eh
Potential Energy	-1926.43332756	Eh
Kinetic Energy	960.99910900	Eh
Virial Ratio	2.00461510
Dispersion correction	-0.022612145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.76602	-14.28472	1.48131
y	18.41247	-16.56848	1.84400
z	-8.12843	6.38501	-1.74341
μ [Debye]			7.46877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43421856	Eh
Final Single Point Energy	-965.45683071
CPCM Dielectric	-0.03053928	Eh
Nuclear Repulsion	1807.33922459	Eh
Dispersion correction	-0.022612145	Eh

Report data

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