Prallethrin_RR_CONF102_gas

Title:	Prallethrin_RR_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409888
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_CONF102_gas
O	0.026518	-0.566976	-0.255804
O	-0.648860	-2.398601	0.844651
O	3.906047	0.321392	-2.534363
C	-2.167725	0.807265	1.461700
C	-2.529193	0.719051	0.016555
C	-2.101633	-0.535501	0.750954
C	-0.908185	1.540246	1.858730
C	-3.268245	0.935941	2.488220
C	-3.928897	0.857248	-0.463853
C	-0.850812	-1.273356	0.472133
C	-4.434615	0.233957	-1.528984
C	1.276825	-1.158974	-0.607918
C	-5.853082	0.447366	-1.961664
C	-3.643927	-0.714022	-2.377559
C	1.737890	-0.615486	-1.954840
C	2.361183	-0.760791	0.366745
C	3.396075	-0.182868	-0.255513
C	3.138883	-0.090187	-1.702978
C	2.228905	-1.042909	1.818365
C	4.676301	0.318853	0.343348
C	4.467717	1.367764	1.333195
C	4.289552	2.225219	2.153466
H	-1.776472	1.121509	-0.655804
H	-2.898652	-1.218555	1.021991
H	-0.489711	1.128895	2.780031
H	-1.139550	2.589771	2.049225
H	-0.135492	1.512862	1.094122
H	-2.933375	0.560693	3.456501
H	-4.164832	0.381271	2.212403
H	-3.552005	1.982171	2.620104
H	-4.569395	1.541435	0.085306
H	1.171030	-2.247001	-0.619276
H	1.100152	0.204497	-2.290826
H	1.742089	-1.365129	-2.746458
H	-6.383014	1.137054	-1.305979
H	-5.898008	0.847358	-2.977541
H	-6.404389	-0.496098	-1.974459
H	-2.613193	-0.824090	-2.047914
H	-4.102380	-1.706107	-2.382081
H	-3.628048	-0.376853	-3.416940
H	3.165074	-0.891412	2.351329
H	1.882113	-2.062581	1.986911
H	1.489739	-0.378528	2.271838
H	5.227009	-0.507078	0.803733
H	5.313338	0.698103	-0.459549
H	4.132634	2.991781	2.873038

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	1.427485
O1	C10	1.341109
O2	C10	1.202385
O3	C18	1.203802
C4	C7	1.510409
C4	C8	1.510445
C4	C5	1.492275
C4	C6	1.520707
C5	C9	1.486291
C5	H23	1.086567
C5	C6	1.515272
C6	H24	1.084096
C6	C10	1.478758
C7	H26	1.091476
C7	H27	1.087396
C7	H25	1.092303
C8	H28	1.091108
C8	H30	1.092021
C8	H29	1.089772
C9	H31	1.086244
C9	C11	1.333697
C11	C13	1.498267
C11	C14	1.497976
C12	C16	1.511407
C12	C15	1.523863
C12	H32	1.093217
C13	H37	1.092807
C13	H35	1.089229
C13	H36	1.092711
C14	H40	1.092817
C14	H38	1.087747
C14	H39	1.092901
C15	H34	1.090248
C15	H33	1.091773
C15	C18	1.517285
C16	C17	1.338731
C16	C19	1.484685
C17	C18	1.473055
C17	C20	1.499779
C19	H41	1.087849
C19	H43	1.092431
C19	H42	1.090139
C20	H45	1.092836
C20	C21	1.457230
C20	H44	1.094256
C21	C22	1.199923
C22	H46	1.063026

Total SCF energy

	Value	Units
Total Energy	-964.14623313	Eh
Nuclear Repulsion	1797.71589703	Eh
Electronic Energy	-2761.86213016	Eh
One Electron Energy	-4879.80883630	Eh
Two Electron Energy	2117.94670614	Eh
Potential Energy	-1923.96439222	Eh
Kinetic Energy	959.81815908	Eh
Virial Ratio	2.00450926
Dispersion correction	-0.023463281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.95416	22.92198	-1.03218
y	4.34884	-4.21009	0.13875
z	4.39450	-3.78299	0.61151
μ [Debye]			3.06979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14623313	Eh
Final Single Point Energy	-964.16969641
Nuclear Repulsion	1797.71589703	Eh
Dispersion correction	-0.023463281	Eh

Report data

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