Allethrin_RR_CONF100_gas

Title:	Allethrin_RR_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453467
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_CONF100_gas
O	-0.068259	-0.306497	-0.056451
O	0.876306	0.690095	-1.832282
O	-3.886312	-2.864671	0.119932
C	2.781155	1.859421	0.366273
C	3.458538	0.736333	-0.342801
C	2.073511	0.519404	0.229810
C	3.224636	2.205921	1.767912
C	2.320431	3.058976	-0.425728
C	4.631780	0.039243	0.243950
C	0.929518	0.333339	-0.684601
C	4.842860	-1.277841	0.239361
C	-1.266435	-0.600930	-0.773434
C	6.074287	-1.869624	0.855988
C	3.898279	-2.269596	-0.368432
C	-1.697246	-2.040666	-0.528405
C	-2.406403	0.243710	-0.256505
C	-3.480045	-0.504634	0.055958
C	-3.145352	-1.939854	-0.087974
C	-2.260120	1.718702	-0.173509
C	-4.801532	-0.101891	0.515987
C	-5.477553	0.968646	0.098474
C	-6.837176	1.347525	0.578447
H	3.467669	0.833878	-1.426217
H	2.016288	-0.061044	1.143571
H	3.539203	1.329457	2.334124
H	4.064114	2.903897	1.744116
H	2.414063	2.685068	2.319380
H	2.063947	2.816273	-1.453574
H	1.448459	3.524753	0.038708
H	3.115111	3.806797	-0.448921
H	5.389943	0.676381	0.691778
H	-1.110433	-0.398055	-1.836321
H	5.813788	-2.595091	1.630899
H	6.666022	-2.408612	0.112092
H	6.712788	-1.110906	1.307002
H	3.513353	-2.956391	0.389970
H	3.049990	-1.805155	-0.865068
H	4.416637	-2.885488	-1.107480
H	-1.106873	-2.494664	0.270110
H	-1.602395	-2.681443	-1.405440
H	-1.298656	1.994039	0.262386
H	-3.047834	2.167868	0.428005
H	-2.292925	2.170187	-1.168645
H	-5.273538	-0.775370	1.225216
H	-5.042701	1.609244	-0.663125
H	-6.833725	2.342813	1.028590
H	-7.549272	1.381706	-0.248692
H	-7.215131	0.644053	1.319652

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	1.341462
O1	C12	1.427018
O2	C10	1.203029
O3	C18	1.203135
C4	C6	1.521522
C4	C7	1.510407
C4	C8	1.509458
C4	C5	1.490960
C5	C6	1.514345
C5	H23	1.087837
C5	C9	1.485499
C6	H24	1.084045
C6	C10	1.476309
C7	H25	1.089834
C7	H27	1.091205
C7	H26	1.091998
C8	H29	1.092238
C8	H30	1.091463
C8	H28	1.086810
C9	C11	1.333899
C9	H31	1.086879
C11	C14	1.498407
C11	C13	1.498949
C12	H32	1.093263
C12	C16	1.510020
C12	C15	1.522655
C13	H33	1.093000
C13	H35	1.089381
C13	H34	1.092721
C14	H38	1.092799
C14	H37	1.087174
C14	H36	1.093174
C15	H40	1.090313
C15	C18	1.516955
C15	H39	1.091916
C16	C17	1.345496
C16	C19	1.484550
C17	C20	1.456076
C17	C18	1.480740
C19	H43	1.093257
C19	H42	1.088146
C19	H41	1.090976
C20	H44	1.085988
C20	C21	1.333181
C21	C22	1.490805
C21	H45	1.086046
C22	H46	1.092355
C22	H48	1.089545
C22	H47	1.091974

Total SCF energy

	Value	Units
Total Energy	-965.41184182	Eh
Nuclear Repulsion	1781.85663324	Eh
Electronic Energy	-2747.26847505	Eh
One Electron Energy	-4849.78037368	Eh
Two Electron Energy	2102.51189862	Eh
Potential Energy	-1926.45422457	Eh
Kinetic Energy	961.04238275	Eh
Virial Ratio	2.00454658
Dispersion correction	-0.022215388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.27846	-13.51958	0.75888
y	9.99523	-8.95051	1.04472
z	5.80499	-5.39316	0.41183
μ [Debye]			3.44499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41184182	Eh
Final Single Point Energy	-965.4340572
Nuclear Repulsion	1781.85663324	Eh
Dispersion correction	-0.022215388	Eh

Report data

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