Prallethrin_RR_CONF44_gas

Title:	Prallethrin_RR_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445844
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF44_gas
O	0.397374	-1.512575	-0.188116
O	0.095528	0.685698	-0.484136
O	4.200778	0.361570	-2.334114
C	-2.576586	0.031207	1.049975
C	-2.843392	0.249734	-0.407565
C	-1.773247	-0.726921	0.002898
C	-1.944340	1.140938	1.853581
C	-3.550227	-0.801510	1.846542
C	-4.070905	-0.249652	-1.079245
C	-0.354149	-0.406502	-0.255655
C	-5.235392	0.399379	-1.110144
C	1.805984	-1.405853	-0.368458
C	-6.420098	-0.153347	-1.841958
C	-5.453422	1.720458	-0.438260
C	2.284568	-1.021214	-1.765784
C	2.488664	-0.433262	0.562802
C	3.440389	0.259592	-0.071876
C	3.432790	-0.062164	-1.508937
C	2.128986	-0.381841	2.003078
C	4.405945	1.257807	0.495145
C	5.267245	0.706882	1.533420
C	5.968129	0.250731	2.394326
H	-2.448075	1.184538	-0.797215
H	-2.017063	-1.781132	-0.076439
H	-2.725702	1.772176	2.281661
H	-1.291529	1.777815	1.261512
H	-1.362901	0.738958	2.686496
H	-3.986616	-1.608204	1.259305
H	-4.373882	-0.183331	2.209042
H	-3.057880	-1.243605	2.714587
H	-3.996272	-1.201808	-1.596666
H	2.152766	-2.412513	-0.117706
H	1.516083	-0.500529	-2.338371
H	2.613041	-1.873415	-2.360745
H	-7.270301	-0.288416	-1.168726
H	-6.750869	0.531677	-2.626531
H	-6.203564	-1.114290	-2.306828
H	-4.584492	2.059590	0.122415
H	-5.700785	2.492218	-1.171703
H	-6.298514	1.669441	0.252678
H	2.916691	0.069816	2.602372
H	1.927618	-1.378473	2.398373
H	1.220718	0.208696	2.145111
H	5.025790	1.641687	-0.318904
H	3.862143	2.117907	0.896638
H	6.598894	-0.152124	3.148986

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	1.424112
O1	C10	1.338935
O2	C10	1.203044
O3	C18	1.204273
C4	C5	1.497786
C4	C7	1.508980
C4	C8	1.508613
C4	C6	1.521999
C5	H23	1.087180
C5	C9	1.485708
C5	C6	1.505837
C6	H24	1.084943
C6	C10	1.477619
C7	H26	1.087345
C7	H25	1.091898
C7	H27	1.092432
C8	H30	1.091492
C8	H29	1.091769
C8	H28	1.089054
C9	H31	1.086230
C9	C11	1.333501
C11	C14	1.498070
C11	C13	1.498194
C12	C15	1.526273
C12	H32	1.093846
C12	C16	1.509712
C13	H37	1.089221
C13	H35	1.092854
C13	H36	1.092805
C14	H39	1.093042
C14	H38	1.088304
C14	H40	1.092785
C15	C18	1.517946
C15	H34	1.090009
C15	H33	1.090659
C16	C19	1.485398
C16	C17	1.337402
C17	C18	1.472661
C17	C20	1.500081
C19	H42	1.090909
C19	H43	1.092638
C19	H41	1.087946
C20	H45	1.093933
C20	H44	1.092816
C20	C21	1.457179
C21	C22	1.200196
C22	H46	1.062859

Total SCF energy

	Value	Units
Total Energy	-964.14602253	Eh
Nuclear Repulsion	1773.15984305	Eh
Electronic Energy	-2737.30586558	Eh
One Electron Energy	-4831.00080228	Eh
Two Electron Energy	2093.69493670	Eh
Potential Energy	-1923.97418780	Eh
Kinetic Energy	959.82816527	Eh
Virial Ratio	2.00449857
Dispersion correction	-0.022999629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.39154	30.72940	-1.66213
y	2.39362	-3.11017	-0.71655
z	8.80537	-7.63318	1.17219
μ [Debye]			5.48119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14602253	Eh
Final Single Point Energy	-964.16902216
Nuclear Repulsion	1773.15984305	Eh
Dispersion correction	-0.022999629	Eh

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