Prallethrin_RS_CONF18_gas

Title:	Prallethrin_RS_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416605
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_RS_CONF18_gas
O	-0.139721	-0.527396	1.229812
O	-1.142900	1.334576	0.495793
O	3.978632	-1.048037	3.213946
C	-3.700791	-0.408439	0.249212
C	-2.972421	-0.694960	-1.026900
C	-2.239760	-0.796478	0.316305
C	-4.169736	0.987262	0.579852
C	-4.659715	-1.470971	0.735509
C	-2.647724	0.341251	-2.022397
C	-1.157962	0.143893	0.670862
C	-2.676477	0.197993	-3.350753
C	1.025451	0.195018	1.625434
C	-2.326014	1.351603	-4.243762
C	-3.042738	-1.056035	-4.086005
C	1.650220	-0.457216	2.851366
C	2.093907	0.127311	0.558481
C	3.257780	-0.309416	1.056259
C	3.106741	-0.659170	2.480323
C	1.807080	0.560877	-0.832183
C	4.574958	-0.460195	0.353584
C	5.083002	0.791666	-0.192465
C	5.494815	1.822782	-0.647365
H	-3.173993	-1.674987	-1.444047
H	-2.043244	-1.810872	0.643258
H	-3.508883	1.772716	0.229873
H	-5.152051	1.151298	0.133848
H	-4.274221	1.104695	1.659754
H	-4.782193	-1.419319	1.818846
H	-5.643119	-1.335302	0.282142
H	-4.318329	-2.477360	0.488836
H	-2.361236	1.311351	-1.636610
H	0.762702	1.239848	1.810827
H	1.193078	-1.427273	3.056653
H	1.560072	0.141218	3.758033
H	-3.164817	1.616821	-4.892434
H	-2.047507	2.239165	-3.677424
H	-1.491923	1.098774	-4.903550
H	-2.211851	-1.391430	-4.711472
H	-3.321992	-1.884561	-3.439455
H	-3.881939	-0.871874	-4.761143
H	1.404216	1.574621	-0.841810
H	1.048566	-0.077981	-1.289951
H	2.694722	0.539287	-1.459894
H	5.302386	-0.864602	1.061991
H	4.491232	-1.196385	-0.451449
H	5.867728	2.737179	-1.040961

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	1.341592
O1	C12	1.426893
O2	C10	1.203579
O3	C18	1.203999
C4	C5	1.497023
C4	C7	1.509044
C4	C6	1.513171
C4	C8	1.511620
C5	C9	1.473152
C5	H23	1.084018
C5	C6	1.533394
C6	H24	1.083749
C6	C10	1.476582
C7	H25	1.084504
C7	H26	1.091224
C7	H27	1.091282
C8	H29	1.091344
C8	H30	1.090968
C8	H28	1.091461
C9	H31	1.082590
C9	C11	1.336368
C11	C13	1.500368
C11	C14	1.499109
C12	H32	1.093196
C12	C15	1.522713
C12	C16	1.511480
C13	H37	1.093138
C13	H36	1.089069
C13	H35	1.093026
C14	H38	1.092736
C14	H40	1.092696
C14	H39	1.087412
C15	H34	1.090089
C15	C18	1.516546
C15	H33	1.091848
C16	C17	1.339072
C16	C19	1.484653
C17	C20	1.500481
C17	C18	1.474143
C19	H43	1.087380
C19	H41	1.090903
C19	H42	1.092261
C20	H44	1.092949
C20	H45	1.094104
C20	C21	1.457201
C21	C22	1.199885
C22	H46	1.063063

Total SCF energy

	Value	Units
Total Energy	-964.14813690	Eh
Nuclear Repulsion	1765.45342127	Eh
Electronic Energy	-2729.60155817	Eh
One Electron Energy	-4815.50980244	Eh
Two Electron Energy	2085.90824427	Eh
Potential Energy	-1923.96349220	Eh
Kinetic Energy	959.81535531	Eh
Virial Ratio	2.00451418
Dispersion correction	-0.021460150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.17917	23.86458	-1.31459
y	0.18128	-0.46814	-0.28686
z	-18.32960	17.26887	-1.06073
μ [Debye]			4.35501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1481369	Eh
Final Single Point Energy	-964.16959705
Nuclear Repulsion	1765.45342127	Eh
Dispersion correction	-0.021460150	Eh

Report data

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