Prallethrin_RR_CONF47_gas

Title:	Prallethrin_RR_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409877
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_CONF47_gas
O	0.439005	-0.966051	-0.224286
O	-0.557152	-0.401091	1.703882
O	4.891441	-1.697734	-1.134305
C	-3.089654	-1.558898	0.250903
C	-3.106165	-0.061398	0.204884
C	-1.869980	-0.807907	-0.253759
C	-3.073584	-2.235397	1.599950
C	-3.860995	-2.338677	-0.787393
C	-3.897355	0.702833	-0.778091
C	-0.628693	-0.696495	0.539698
C	-4.723220	1.719698	-0.521354
C	1.738415	-0.919002	0.364492
C	-5.455124	2.411386	-1.632876
C	-5.011063	2.261677	0.845658
C	2.637376	-1.973638	-0.268146
C	2.418243	0.399132	0.076636
C	3.629300	0.219156	-0.465533
C	3.882156	-1.215605	-0.688926
C	1.761221	1.682595	0.430094
C	4.653310	1.253131	-0.831140
C	5.059359	2.082525	0.295966
C	5.384653	2.774314	1.220671
H	-2.985439	0.405271	1.176366
H	-1.709608	-0.865443	-1.324837
H	-2.563377	-1.652406	2.362264
H	-2.586795	-3.211027	1.540545
H	-4.098682	-2.401045	1.936181
H	-3.473999	-3.355806	-0.866442
H	-3.813284	-1.892720	-1.779758
H	-4.913990	-2.403025	-0.508132
H	-3.784598	0.404829	-1.816426
H	1.653260	-1.054035	1.446016
H	2.168124	-2.414216	-1.150015
H	2.890303	-2.791735	0.406464
H	-5.207112	3.475389	-1.663856
H	-5.220266	1.985712	-2.607669
H	-6.536938	2.348484	-1.491269
H	-6.074531	2.164328	1.077934
H	-4.457696	1.766107	1.639920
H	-4.780128	3.328466	0.895179
H	1.459457	1.683733	1.478528
H	0.850963	1.822348	-0.157004
H	2.410251	2.537996	0.259502
H	5.531101	0.743925	-1.236910
H	4.274916	1.893030	-1.633922
H	5.678937	3.379335	2.043709

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	1.340265
O1	C12	1.427354
O2	C10	1.203207
O3	C18	1.203938
C4	C5	1.498298
C4	C7	1.509250
C4	C6	1.518643
C4	C8	1.510325
C5	C6	1.515184
C5	H23	1.084496
C5	C9	1.475219
C6	H24	1.084545
C6	C10	1.477423
C7	H25	1.086882
C7	H26	1.091946
C7	H27	1.091474
C8	H29	1.089010
C8	H30	1.091295
C8	H28	1.091131
C9	H31	1.086122
C9	C11	1.334909
C11	C14	1.498438
C11	C13	1.499866
C12	C16	1.510796
C12	H32	1.093243
C12	C15	1.523358
C13	H36	1.089302
C13	H37	1.092854
C13	H35	1.092965
C14	H40	1.092622
C14	H38	1.092883
C14	H39	1.087500
C15	H33	1.091787
C15	C18	1.516953
C15	H34	1.090116
C16	C19	1.484550
C16	C17	1.339029
C17	C18	1.473899
C17	C20	1.500456
C19	H41	1.090998
C19	H43	1.087222
C19	H42	1.092147
C20	C21	1.457099
C20	H45	1.094126
C20	H44	1.092912
C21	C22	1.199778
C22	H46	1.063036

Total SCF energy

	Value	Units
Total Energy	-964.15067167	Eh
Nuclear Repulsion	1737.95831759	Eh
Electronic Energy	-2702.10898925	Eh
One Electron Energy	-4760.43851704	Eh
Two Electron Energy	2058.32952779	Eh
Potential Energy	-1923.97098805	Eh
Kinetic Energy	959.82031639	Eh
Virial Ratio	2.00451163
Dispersion correction	-0.020805864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.89683	31.27747	-1.61936
y	5.38666	-4.88229	0.50436
z	-0.02778	-0.08580	-0.11358
μ [Debye]			4.32076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15067167	Eh
Final Single Point Energy	-964.17147753
Nuclear Repulsion	1737.95831759	Eh
Dispersion correction	-0.020805864	Eh

Report data

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