Allethrin_CONF32_gas

Title:	Allethrin_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453280
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_CONF32_gas
O	0.323599	1.692448	-0.595157
O	0.261221	-0.545334	-0.572813
O	4.686237	-0.036425	-1.399274
C	-2.590140	-0.039762	-1.809191
C	-2.689122	-0.422283	-0.364628
C	-1.764970	0.707342	-0.776316
C	-1.931858	-1.007226	-2.763137
C	-3.711719	0.743753	-2.450430
C	-3.867256	-0.132185	0.472274
C	-0.306154	0.514435	-0.641498
C	-4.434827	-0.949870	1.362452
C	1.740841	1.727444	-0.437259
C	-5.626213	-0.507870	2.159687
C	-3.974539	-2.344382	1.661272
C	2.573265	1.145994	-1.576888
C	2.258161	1.049236	0.807619
C	3.395182	0.382894	0.571048
C	3.705212	0.418658	-0.870279
C	1.568809	1.221857	2.111213
C	4.273340	-0.317152	1.551426
C	3.786998	-1.668477	1.991919
C	2.663154	-2.264226	1.618272
H	-2.155072	-1.334198	-0.122049
H	-2.103331	1.715684	-0.564657
H	-1.161086	-1.611497	-2.291241
H	-2.682950	-1.685466	-3.171838
H	-1.477687	-0.477347	-3.602954
H	-3.355634	1.253846	-3.346800
H	-4.520929	0.074460	-2.747060
H	-4.136675	1.500606	-1.792642
H	-4.304518	0.855030	0.355895
H	1.934712	2.799937	-0.343222
H	-6.484565	-1.159911	1.979515
H	-5.419875	-0.555870	3.231934
H	-5.925713	0.512303	1.922623
H	-3.689790	-2.439026	2.712392
H	-4.785839	-3.057836	1.494769
H	-3.127488	-2.668046	1.060588
H	2.961429	1.903205	-2.258136
H	2.015288	0.424917	-2.174882
H	2.196459	0.908864	2.943411
H	0.661655	0.614861	2.149452
H	1.267004	2.258510	2.270829
H	5.268351	-0.431108	1.111173
H	4.417279	0.308532	2.439281
H	4.449730	-2.181220	2.682571
H	2.410418	-3.246366	1.994316
H	1.964993	-1.814206	0.924753

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	1.336582
O1	C12	1.426440
O2	C10	1.204052
O3	C18	1.203888
C4	C6	1.518519
C4	C8	1.510967
C4	C5	1.497625
C4	C7	1.509747
C5	C6	1.516442
C5	C9	1.473961
C5	H23	1.084271
C6	C10	1.477678
C6	H24	1.084454
C7	H27	1.091941
C7	H25	1.087161
C7	H26	1.091414
C8	H28	1.091087
C8	H30	1.089082
C8	H29	1.091221
C9	H31	1.085972
C9	C11	1.335351
C11	C14	1.498607
C11	C13	1.500116
C12	H32	1.093924
C12	C15	1.526358
C12	C16	1.509075
C13	H34	1.092974
C13	H33	1.092880
C13	H35	1.089336
C14	H37	1.093137
C14	H36	1.093111
C14	H38	1.087693
C15	C18	1.519743
C15	H40	1.090361
C15	H39	1.090018
C16	C19	1.484709
C16	C17	1.338953
C17	C18	1.474727
C17	C20	1.490761
C19	H41	1.088330
C19	H43	1.091427
C19	H42	1.092170
C20	C21	1.502212
C20	H45	1.095667
C20	H44	1.094009
C21	H46	1.085873
C21	C22	1.325728
C22	H47	1.081612
C22	H48	1.082088

Total SCF energy

	Value	Units
Total Energy	-965.40389767	Eh
Nuclear Repulsion	1834.97420419	Eh
Electronic Energy	-2800.37810186	Eh
One Electron Energy	-4956.21491332	Eh
Two Electron Energy	2155.83681146	Eh
Potential Energy	-1926.44222562	Eh
Kinetic Energy	961.03832794	Eh
Virial Ratio	2.00454256
Dispersion correction	-0.023688023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.03953	22.44235	-1.59718
y	-6.18123	7.06611	0.88488
z	6.61594	-5.86476	0.75118
μ [Debye]			5.01853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40389767	Eh
Final Single Point Energy	-965.4275857
Nuclear Repulsion	1834.97420419	Eh
Dispersion correction	-0.023688023	Eh

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