Allethrin_RS_CONF94_gas

Title:	Allethrin_RS_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453686
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_CONF94_gas
O	-0.289936	0.594695	0.544228
O	0.711001	-1.180569	-0.382046
O	-4.734057	1.151858	1.659969
C	3.113548	0.780288	-0.754358
C	3.363867	0.138578	0.574773
C	1.994977	0.744342	0.270382
C	3.055355	-0.055509	-2.008948
C	3.727776	2.141513	-0.983819
C	3.579615	-1.309942	0.751431
C	0.780019	-0.077118	0.094830
C	4.569262	-1.869725	1.452684
C	-1.573911	-0.026360	0.475192
C	5.647701	-1.124057	2.179466
C	4.672316	-3.362094	1.566205
C	-2.425836	0.391796	1.665672
C	-2.340802	0.447639	-0.736215
C	-3.555277	0.910103	-0.409246
C	-3.734989	0.860997	1.054852
C	-1.758866	0.326821	-2.097743
C	-4.631973	1.394787	-1.319157
C	-5.425667	0.312661	-1.995178
C	-5.224228	-0.994270	-1.907504
H	3.921947	0.760605	1.265839
H	1.797417	1.687010	0.767028
H	4.063303	-0.172898	-2.410113
H	2.642021	-1.047296	-1.857069
H	2.453372	0.441879	-2.771910
H	4.746939	2.041987	-1.361772
H	3.155509	2.711648	-1.718036
H	3.771956	2.732232	-0.067724
H	2.872137	-1.972785	0.270420
H	-1.449186	-1.111497	0.428337
H	5.598826	-0.044263	2.058458
H	6.632435	-1.444539	1.830621
H	5.613695	-1.340744	3.250145
H	5.622411	-3.723593	1.164677
H	3.868468	-3.870635	1.035978
H	4.636535	-3.678837	2.611877
H	-1.965125	1.223069	2.203343
H	-2.592527	-0.407719	2.387405
H	-0.895407	0.986382	-2.211088
H	-1.400698	-0.687931	-2.276959
H	-2.481053	0.576476	-2.872063
H	-4.210487	2.050950	-2.087907
H	-5.322099	2.021126	-0.746806
H	-6.243562	0.673524	-2.611024
H	-5.859573	-1.691127	-2.436227
H	-4.430998	-1.421332	-1.307827

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	1.427959
O1	C10	1.340931
O2	C10	1.204067
O3	C18	1.203704
C4	C6	1.517427
C4	C5	1.497011
C4	C7	1.508622
C4	C8	1.510914
C5	C6	1.527568
C5	H23	1.084409
C5	C9	1.475115
C6	H24	1.083656
C6	C10	1.477071
C7	H25	1.091180
C7	H27	1.091737
C7	H26	1.085151
C8	H29	1.091613
C8	H28	1.091534
C8	H30	1.090931
C9	C11	1.335857
C9	H31	1.082247
C11	C14	1.500224
C11	C13	1.499088
C12	C16	1.510067
C12	H32	1.093286
C12	C15	1.522456
C13	H35	1.092915
C13	H34	1.092750
C13	H33	1.087652
C14	H38	1.093177
C14	H36	1.092972
C14	H37	1.089002
C15	H40	1.089912
C15	H39	1.091952
C15	C18	1.518925
C16	C17	1.340049
C16	C19	1.485599
C17	C18	1.475903
C17	C20	1.490681
C19	H42	1.090928
C19	H41	1.092442
C19	H43	1.087866
C20	H45	1.093691
C20	H44	1.095069
C20	C21	1.502648
C21	C22	1.325267
C21	H46	1.085560
C22	H48	1.082224
C22	H47	1.081120

Total SCF energy

	Value	Units
Total Energy	-965.40376548	Eh
Nuclear Repulsion	1792.22538444	Eh
Electronic Energy	-2757.62914992	Eh
One Electron Energy	-4870.54052226	Eh
Two Electron Energy	2112.91137234	Eh
Potential Energy	-1926.43766241	Eh
Kinetic Energy	961.03389693	Eh
Virial Ratio	2.00454705
Dispersion correction	-0.022701610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.82143	-21.43583	1.38559
y	-4.39839	4.70461	0.30622
z	-6.65789	5.99784	-0.66006
μ [Debye]			3.97799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40376548	Eh
Final Single Point Energy	-965.42646709
Nuclear Repulsion	1792.22538444	Eh
Dispersion correction	-0.022701610	Eh

Report data

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