Prallethrin_RR_CONF5_gas

Title:	Prallethrin_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405733
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_CONF5_gas
O	0.424757	-1.012785	-0.213646
O	-0.585751	-0.444703	1.706253
O	4.898609	-1.674056	-1.087879
C	-3.114145	-1.598083	0.240164
C	-3.119485	-0.100832	0.184662
C	-1.884271	-0.861997	-0.258661
C	-3.113472	-2.265998	1.593807
C	-3.879325	-2.381332	-0.800118
C	-3.891010	0.675828	-0.802088
C	-0.649076	-0.745426	0.542945
C	-4.606559	1.767273	-0.524824
C	1.721084	-0.933944	0.377794
C	-5.342718	2.506466	-1.599986
C	-4.719840	2.336505	0.866196
C	2.642614	-1.980470	-0.235586
C	2.375679	0.392653	0.070288
C	3.592424	0.227958	-0.463565
C	3.876071	-1.205153	-0.659009
C	1.692382	1.668971	0.399078
C	4.595532	1.277040	-0.843512
C	4.991856	2.122949	0.274761
C	5.310204	2.824432	1.194410
H	-3.004443	0.371792	1.154599
H	-1.716204	-0.926398	-1.328037
H	-2.623770	-3.240793	1.546749
H	-4.142101	-2.432117	1.918749
H	-2.613629	-1.676738	2.358144
H	-3.495468	-3.400444	-0.868577
H	-3.819182	-1.942765	-1.795119
H	-4.935269	-2.440089	-0.531048
H	-3.857026	0.334252	-1.832011
H	1.635593	-1.054099	1.461008
H	2.186509	-2.440495	-1.114474
H	2.905945	-2.785134	0.450993
H	-5.004645	3.543979	-1.664218
H	-5.208441	2.049817	-2.579866
H	-6.414581	2.541831	-1.389345
H	-3.761047	2.710031	1.231197
H	-5.419189	3.171345	0.896544
H	-5.071072	1.595337	1.585099
H	0.773224	1.773854	-0.181348
H	2.319893	2.534522	0.201016
H	1.401927	1.689009	1.450633
H	5.480096	0.780795	-1.250553
H	4.200567	1.904022	-1.648414
H	5.597307	3.436882	2.014534

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	1.340533
O1	C12	1.427053
O2	C10	1.203216
O3	C18	1.203903
C4	C5	1.498289
C4	C7	1.509457
C4	C6	1.517643
C4	C8	1.510353
C5	C6	1.517123
C5	H23	1.085074
C5	C9	1.473814
C6	H24	1.084416
C6	C10	1.477115
C7	H27	1.086868
C7	H25	1.091901
C7	H26	1.091449
C8	H29	1.089029
C8	H30	1.091269
C8	H28	1.091156
C9	H31	1.085620
C9	C11	1.334218
C11	C14	1.507247
C11	C13	1.498102
C12	C16	1.510932
C12	H32	1.093206
C12	C15	1.523374
C13	H36	1.089368
C13	H37	1.092937
C13	H35	1.093093
C14	H38	1.091802
C14	H39	1.089481
C14	H40	1.090649
C15	H33	1.091833
C15	C18	1.517175
C15	H34	1.090054
C16	C19	1.484583
C16	C17	1.338877
C17	C18	1.473927
C17	C20	1.500386
C19	H43	1.091116
C19	H42	1.087280
C19	H41	1.092129
C20	C21	1.457110
C20	H45	1.094062
C20	H44	1.092884
C21	C22	1.199658
C22	H46	1.063074

Total SCF energy

	Value	Units
Total Energy	-964.14934087	Eh
Nuclear Repulsion	1741.52422216	Eh
Electronic Energy	-2705.67356303	Eh
One Electron Energy	-4767.58665117	Eh
Two Electron Energy	2061.91308814	Eh
Potential Energy	-1923.96887655	Eh
Kinetic Energy	959.81953567	Eh
Virial Ratio	2.00451106
Dispersion correction	-0.020904249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.27403	30.67186	-1.60217
y	5.61432	-5.10512	0.50920
z	-0.00610	-0.11473	-0.12082
μ [Debye]			4.28414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14934087	Eh
Final Single Point Energy	-964.17024512
Nuclear Repulsion	1741.52422216	Eh
Dispersion correction	-0.020904249	Eh

Report data

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