Allethrin_RS_CONF236_gas

Title:	Allethrin_RS_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453662
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_RS_CONF236_gas
O	0.105740	0.974485	0.968321
O	1.009381	2.632375	-0.222757
O	-3.025192	-0.611157	-1.843789
C	3.717488	1.180267	0.178999
C	2.958882	-0.107565	0.021748
C	2.412148	1.017659	0.894799
C	3.877961	2.121191	-0.991422
C	4.947773	1.130876	1.057083
C	2.278701	-0.485503	-1.243343
C	1.142190	1.661985	0.470112
C	1.309905	-1.400026	-1.343617
C	-1.201701	1.352586	0.534496
C	0.751183	-2.145877	-0.170174
C	0.715932	-1.766173	-2.670373
C	-1.473570	1.021602	-0.930594
C	-2.157423	0.486275	1.317050
C	-2.894602	-0.297709	0.520913
C	-2.538396	-0.055268	-0.891860
C	-2.173662	0.556423	2.800882
C	-3.885128	-1.355690	0.882151
C	-3.189230	-2.685248	0.973366
C	-3.241935	-3.625755	0.040629
H	3.350224	-0.946766	0.590300
H	2.455910	0.831228	1.964081
H	4.034073	3.141724	-0.641316
H	4.756270	1.830416	-1.571327
H	3.024637	2.142721	-1.662362
H	5.170569	2.114865	1.473417
H	4.827130	0.438198	1.891600
H	5.818047	0.806206	0.484063
H	2.624275	-0.005794	-2.153580
H	-1.361968	2.413965	0.750308
H	1.104588	-1.766085	0.785753
H	1.013390	-3.205944	-0.234243
H	-0.340999	-2.101935	-0.163222
H	1.153889	-1.195122	-3.488175
H	-0.364515	-1.602368	-2.681248
H	0.867630	-2.827334	-2.883977
H	-0.587190	0.658919	-1.453285
H	-1.832792	1.886519	-1.489707
H	-2.315254	1.585496	3.138393
H	-2.962660	-0.054365	3.235824
H	-1.220339	0.219875	3.212126
H	-4.663431	-1.395995	0.118014
H	-4.374116	-1.120508	1.830355
H	-2.574402	-2.839490	1.855214
H	-2.699058	-4.555345	0.145298
H	-3.824514	-3.496991	-0.862678

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	1.428484
O1	C10	1.339812
O2	C10	1.199734
O3	C18	1.205053
C4	C8	1.512307
C4	C6	1.497573
C4	C7	1.510290
C4	C5	1.502905
C5	H23	1.086581
C5	C9	1.485240
C5	C6	1.525538
C6	H24	1.086294
C6	C10	1.486038
C7	H25	1.090153
C7	H26	1.091910
C7	H27	1.085719
C8	H30	1.091393
C8	H28	1.091424
C8	H29	1.091227
C9	C11	1.336029
C9	H31	1.085391
C11	C14	1.499049
C11	C13	1.498477
C12	H32	1.094891
C12	C15	1.526418
C12	C16	1.508738
C13	H34	1.093892
C13	H33	1.087627
C13	H35	1.093088
C14	H36	1.089360
C14	H38	1.093024
C14	H37	1.092848
C15	C18	1.514927
C15	H40	1.090747
C15	H39	1.091061
C16	C19	1.485578
C16	C17	1.338618
C17	C18	1.477020
C17	C20	1.493639
C19	H43	1.091426
C19	H41	1.092224
C19	H42	1.088464
C20	C21	1.503436
C20	H45	1.092479
C20	H44	1.091460
C21	H46	1.086029
C21	C22	1.325643
C22	H47	1.081577
C22	H48	1.082563

Total SCF energy

	Value	Units
Total Energy	-965.39938393	Eh
Nuclear Repulsion	1916.10241489	Eh
Electronic Energy	-2881.50179882	Eh
One Electron Energy	-5118.54923297	Eh
Two Electron Energy	2237.04743415	Eh
Potential Energy	-1926.43919305	Eh
Kinetic Energy	961.03980912	Eh
Virial Ratio	2.00453631
Dispersion correction	-0.028166945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.61653	-10.23603	0.38049
y	-8.28074	8.07797	-0.20278
z	1.87133	-0.44540	1.42594
μ [Debye]			3.78650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39938393	Eh
Final Single Point Energy	-965.42755088
Nuclear Repulsion	1916.10241489	Eh
Dispersion correction	-0.028166945	Eh

Report data

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