Prallethrin_RR_CONF92_gas

Title:	Prallethrin_RR_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445831
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_CONF92_gas
O	0.206927	-0.975311	-0.272844
O	-0.352399	-2.772317	0.943771
O	4.092069	0.159058	-2.410672
C	-2.230234	0.296439	1.141221
C	-2.487183	0.007258	-0.307980
C	-1.982585	-1.096938	0.585322
C	-1.085237	1.204034	1.520266
C	-3.413896	0.426639	2.068552
C	-3.859802	-0.071253	-0.871239
C	-0.643125	-1.713618	0.454178
C	-4.541756	0.971865	-1.346111
C	1.540194	-1.444201	-0.476446
C	-5.912529	0.812218	-1.929894
C	-4.003295	2.370403	-1.346001
C	2.034455	-1.010597	-1.851320
C	2.487177	-0.792289	0.503444
C	3.479561	-0.147790	-0.121894
C	3.325086	-0.259541	-1.582687
C	2.279641	-0.919304	1.967852
C	4.622223	0.605665	0.490439
C	4.180307	1.763458	1.257070
C	3.802277	2.709382	1.890867
H	-1.740104	0.414882	-0.982292
H	-2.714845	-1.833243	0.899487
H	-0.267338	1.190314	0.804225
H	-0.683753	0.938433	2.500831
H	-1.442204	2.233632	1.588602
H	-3.118727	0.225613	3.099874
H	-4.223048	-0.255627	1.812169
H	-3.819430	1.439438	2.027795
H	-4.322923	-1.053089	-0.907493
H	1.564837	-2.530081	-0.354532
H	1.321384	-0.342539	-2.338066
H	2.207124	-1.845524	-2.530889
H	-6.250250	-0.223089	-1.906352
H	-6.643168	1.417735	-1.387878
H	-5.938908	1.149763	-2.968888
H	-3.037085	2.453522	-0.852102
H	-3.892699	2.744965	-2.366845
H	-4.694434	3.049915	-0.841355
H	2.050242	-1.949452	2.241580
H	1.431593	-0.310559	2.288759
H	3.146032	-0.584065	2.534266
H	5.208820	-0.053186	1.137602
H	5.295477	0.931534	-0.306282
H	3.474614	3.555225	2.445077

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	1.340241
O1	C12	1.427905
O2	C10	1.202109
O3	C18	1.203764
C4	C6	1.520478
C4	C8	1.509288
C4	C5	1.499944
C4	C7	1.509444
C5	C6	1.507268
C5	C9	1.485768
C5	H23	1.085809
C6	C10	1.480421
C6	H24	1.084919
C7	H27	1.091864
C7	H26	1.092356
C7	H25	1.087135
C8	H28	1.091403
C8	H29	1.089012
C8	H30	1.091733
C9	H31	1.086185
C9	C11	1.333664
C11	C13	1.498435
C11	C14	1.498616
C12	H32	1.092980
C12	C15	1.524003
C12	C16	1.510613
C13	H36	1.092825
C13	H37	1.092768
C13	H35	1.089252
C14	H38	1.088305
C14	H39	1.093001
C14	H40	1.092738
C15	H34	1.090290
C15	H33	1.091647
C15	C18	1.517227
C16	C19	1.484485
C16	C17	1.338377
C17	C18	1.473183
C17	C20	1.499441
C19	H42	1.092125
C19	H43	1.088046
C19	H41	1.090301
C20	H45	1.092806
C20	C21	1.457223
C20	H44	1.094075
C21	C22	1.199741
C22	H46	1.062997

Total SCF energy

	Value	Units
Total Energy	-964.14647638	Eh
Nuclear Repulsion	1789.54185759	Eh
Electronic Energy	-2753.68833397	Eh
One Electron Energy	-4863.45040324	Eh
Two Electron Energy	2109.76206927	Eh
Potential Energy	-1923.97152886	Eh
Kinetic Energy	959.82505248	Eh
Virial Ratio	2.00450230
Dispersion correction	-0.023484153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.87428	24.76936	-1.10492
y	10.19466	-9.80585	0.38881
z	5.08142	-4.44231	0.63911
μ [Debye]			3.39163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14647638	Eh
Final Single Point Energy	-964.16996053
Nuclear Repulsion	1789.54185759	Eh
Dispersion correction	-0.023484153	Eh

Report data

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