Allethrin_CONF72_gas

Title:	Allethrin_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453299
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_CONF72_gas
O	0.355791	0.422809	-0.088684
O	-0.828649	0.249884	1.809418
O	4.593303	2.117585	-0.754637
C	-2.645213	-1.581753	0.030566
C	-3.262957	-0.221235	0.140470
C	-1.813336	-0.351724	-0.285992
C	-2.407213	-2.365467	1.298196
C	-2.990618	-2.463955	-1.145592
C	-4.256712	0.295581	-0.817631
C	-0.745979	0.129454	0.614955
C	-5.363883	0.962511	-0.487625
C	1.510041	0.914756	0.594334
C	-6.307230	1.467383	-1.535958
C	-5.740384	1.261082	0.940739
C	2.218282	1.960821	-0.256616
C	2.525393	-0.187914	0.782161
C	3.728483	0.155602	0.303568
C	3.663150	1.497896	-0.307939
C	2.141377	-1.451436	1.463449
C	5.003709	-0.622241	0.291567
C	5.162939	-1.346889	-1.014819
C	6.016874	-0.996863	-1.965723
H	-3.381331	0.123938	1.162350
H	-1.608222	-0.197771	-1.339572
H	-1.545983	-3.029038	1.191628
H	-2.236492	-1.732020	2.164489
H	-3.276663	-2.991219	1.507384
H	-2.216957	-3.219166	-1.295062
H	-3.933559	-2.984001	-0.968863
H	-3.090440	-1.912185	-2.079107
H	-4.056004	0.126528	-1.871081
H	1.212963	1.314220	1.567630
H	-5.971148	1.224869	-2.543478
H	-7.305716	1.043143	-1.403181
H	-6.419419	2.552727	-1.472076
H	-5.788189	0.357054	1.549399
H	-5.024146	1.933385	1.417281
H	-6.716858	1.740606	1.000228
H	2.142987	2.972539	0.142120
H	1.812916	1.980235	-1.270341
H	3.002998	-2.083654	1.669910
H	1.449699	-2.028895	0.845622
H	1.625560	-1.247376	2.402840
H	5.840738	0.063476	0.437119
H	5.023689	-1.335024	1.119805
H	4.496283	-2.189015	-1.175087
H	6.074389	-1.537466	-2.900736
H	6.674077	-0.144169	-1.851779

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	1.428572
O1	C10	1.339799
O2	C10	1.203362
O3	C18	1.203635
C4	C7	1.509217
C4	C5	1.498231
C4	C8	1.510276
C4	C6	1.518288
C5	H23	1.085079
C5	C6	1.516673
C5	C9	1.473976
C6	H24	1.084345
C6	C10	1.477325
C7	H26	1.086676
C7	H25	1.092429
C7	H27	1.091452
C8	H28	1.091438
C8	H30	1.088974
C8	H29	1.091246
C9	C11	1.333989
C9	H31	1.085642
C11	C14	1.507024
C11	C13	1.497932
C12	H32	1.093221
C12	C15	1.523146
C12	C16	1.510662
C13	H33	1.089431
C13	H35	1.092995
C13	H34	1.092970
C14	H37	1.091824
C14	H38	1.089488
C14	H36	1.090880
C15	H39	1.090061
C15	C18	1.518083
C15	H40	1.091942
C16	C19	1.485971
C16	C17	1.339582
C17	C18	1.476470
C17	C20	1.493782
C19	H41	1.088447
C19	H43	1.090946
C19	H42	1.092514
C20	C21	1.502369
C20	H45	1.092903
C20	H44	1.091792
C21	C22	1.325119
C21	H46	1.085952
C22	H48	1.082583
C22	H47	1.081577

Total SCF energy

	Value	Units
Total Energy	-965.40508366	Eh
Nuclear Repulsion	1774.93068190	Eh
Electronic Energy	-2740.33576556	Eh
One Electron Energy	-4835.92000525	Eh
Two Electron Energy	2095.58423969	Eh
Potential Energy	-1926.44520431	Eh
Kinetic Energy	961.04012066	Eh
Virial Ratio	2.00454192
Dispersion correction	-0.022146988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.69636	20.47074	-1.22561
y	-10.30217	9.39864	-0.90353
z	-1.62385	1.68979	0.06593
μ [Debye]			3.87391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40508366	Eh
Final Single Point Energy	-965.42723064
Nuclear Repulsion	1774.9306819	Eh
Dispersion correction	-0.022146988	Eh

Report data

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