Prallethrin_RS_CONF102_gas

Title:	Prallethrin_RS_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445758
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_CONF102_gas
O	-0.587377	0.064977	1.092852
O	-1.566882	-0.908817	2.845766
O	3.021657	-2.047846	0.031994
C	-3.266315	0.369830	-0.213457
C	-2.814559	-1.009574	-0.580510
C	-2.844561	-0.589078	0.882974
C	-2.445950	1.584826	-0.579242
C	-4.753518	0.639531	-0.263026
C	-1.539653	-1.314192	-1.281841
C	-1.627270	-0.495529	1.718460
C	-1.251021	-0.984769	-2.540588
C	0.682008	0.035701	1.745909
C	0.058227	-1.371250	-3.160741
C	-2.179712	-0.222438	-3.434869
C	1.348210	-1.332616	1.648874
C	1.565101	0.953442	0.934000
C	2.508627	0.274360	0.272997
C	2.390806	-1.168972	0.560673
C	1.303999	2.414404	0.917732
C	3.546112	0.797734	-0.675447
C	4.414842	1.803185	-0.078072
C	5.121313	2.636228	0.418687
H	-3.618136	-1.702954	-0.821370
H	-3.658008	-1.007076	1.464187
H	-1.408713	1.352710	-0.799088
H	-2.873136	2.052345	-1.468112
H	-2.474479	2.327048	0.220875
H	-5.056775	0.939937	-1.268135
H	-5.339776	-0.238843	0.009614
H	-5.027310	1.445056	0.420500
H	-0.810049	-1.903999	-0.736569
H	0.575059	0.380285	2.777904
H	0.659512	-2.149761	1.437082
H	1.854930	-1.586973	2.582442
H	0.594941	-0.488644	-3.518489
H	0.708179	-1.896047	-2.461169
H	-0.091426	-2.015862	-4.030404
H	-3.143564	-0.018748	-2.972877
H	-1.739551	0.732131	-3.733999
H	-2.364124	-0.780144	-4.356452
H	0.262018	2.616649	0.664917
H	1.943066	2.945790	0.216683
H	1.477552	2.838367	1.909776
H	4.150616	-0.041293	-1.029245
H	3.064402	1.218605	-1.563357
H	5.756028	3.364987	0.861809

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	1.336761
O1	C12	1.427823
O2	C10	1.202195
O3	C18	1.204115
C4	C7	1.510964
C4	C8	1.512273
C4	C5	1.497186
C4	C6	1.516424
C5	C6	1.522991
C5	C9	1.486621
C5	H23	1.088359
C6	C10	1.479387
C6	H24	1.083618
C7	H27	1.091739
C7	H26	1.091399
C7	H25	1.085390
C8	H30	1.091348
C8	H28	1.091995
C8	H29	1.090675
C9	C11	1.332769
C9	H31	1.085134
C11	C14	1.497783
C11	C13	1.499362
C12	H32	1.093247
C12	C15	1.524970
C12	C16	1.510397
C13	H37	1.092810
C13	H36	1.089610
C13	H35	1.093178
C14	H39	1.092896
C14	H38	1.088089
C14	H40	1.092867
C15	C18	1.515905
C15	H34	1.092251
C15	H33	1.089443
C16	C19	1.484200
C16	C17	1.337280
C17	C18	1.476430
C17	C20	1.499947
C19	H41	1.091120
C19	H43	1.092711
C19	H42	1.087312
C20	C21	1.456874
C20	H45	1.094331
C20	H44	1.092961
C21	C22	1.199930
C22	H46	1.063160

Total SCF energy

	Value	Units
Total Energy	-964.14091416	Eh
Nuclear Repulsion	1862.95056186	Eh
Electronic Energy	-2827.09147603	Eh
One Electron Energy	-5010.30781430	Eh
Two Electron Energy	2183.21633828	Eh
Potential Energy	-1923.96885600	Eh
Kinetic Energy	959.82794184	Eh
Virial Ratio	2.00449348
Dispersion correction	-0.026021621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50634	14.72225	-0.78409
y	7.93743	-6.59158	1.34585
z	-15.33430	14.70241	-0.63189
μ [Debye]			4.27249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14091416	Eh
Final Single Point Energy	-964.16693578
Nuclear Repulsion	1862.95056186	Eh
Dispersion correction	-0.026021621	Eh

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