Prallethrin_RS_CONF4_gas

Title:	Prallethrin_RS_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462585
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF4_gas
O	-0.637663	0.064316	1.128707
O	-1.765785	-1.515400	2.225859
O	3.253514	-2.067809	0.098330
C	-3.237359	0.973962	-0.129764
C	-2.658854	-0.083338	-1.009417
C	-2.867851	-0.359139	0.486064
C	-2.482632	2.244048	0.179125
C	-4.727040	1.211847	-0.243295
C	-1.311181	0.022791	-1.621719
C	-1.731752	-0.660713	1.380325
C	-0.641305	-0.984061	-2.185198
C	0.577674	-0.344822	1.748832
C	0.699594	-0.767220	-2.819451
C	-1.144350	-2.395244	-2.220739
C	1.125976	-1.662277	1.204725
C	1.604526	0.691999	1.372377
C	2.646038	0.153893	0.729294
C	2.466840	-1.302677	0.595470
C	1.390986	2.126136	1.694818
C	3.844726	0.858374	0.169467
C	3.481878	1.834852	-0.849562
C	3.162620	2.639930	-1.680427
H	-3.384064	-0.608211	-1.625100
H	-3.709214	-0.999306	0.724541
H	-2.719723	2.998966	-0.572881
H	-2.788987	2.640888	1.148464
H	-1.404642	2.124693	0.198733
H	-4.940929	1.930317	-1.036565
H	-5.271999	0.295658	-0.473788
H	-5.131758	1.611950	0.687935
H	-0.850332	1.004615	-1.632928
H	0.441550	-0.379759	2.834673
H	0.483081	-2.085750	0.431075
H	1.239917	-2.425542	1.974320
H	1.459697	-1.408170	-2.365287
H	0.677272	-1.021945	-3.882235
H	1.038517	0.263983	-2.726251
H	-2.077808	-2.532262	-1.678150
H	-1.298059	-2.730003	-3.249792
H	-0.407868	-3.076759	-1.786606
H	2.326293	2.682440	1.725067
H	0.881634	2.246367	2.651567
H	0.764202	2.596477	0.934465
H	4.401661	1.359061	0.967506
H	4.522941	0.116199	-0.258653
H	2.889115	3.348150	-2.424794

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	1.336417
O1	C12	1.424427
O2	C10	1.202737
O3	C18	1.204754
C4	C7	1.509352
C4	C8	1.512821
C4	C5	1.492093
C4	C6	1.514245
C5	C9	1.484048
C5	H23	1.086502
C5	C6	1.534995
C6	H24	1.083779
C6	C10	1.476946
C7	H27	1.084755
C7	H26	1.091308
C7	H25	1.091616
C8	H28	1.091433
C8	H29	1.090646
C8	H30	1.091361
C9	H31	1.084659
C9	C11	1.334164
C11	C14	1.498584
C11	C13	1.499102
C12	H32	1.094898
C12	C15	1.527212
C12	C16	1.507031
C13	H37	1.089465
C13	H35	1.093087
C13	H36	1.093112
C14	H40	1.093316
C14	H38	1.088357
C14	H39	1.092996
C15	H33	1.091411
C15	H34	1.089877
C15	C18	1.516054
C16	C19	1.485367
C16	C17	1.337109
C17	C18	1.473641
C17	C20	1.498850
C19	H42	1.090534
C19	H41	1.088664
C19	H43	1.091886
C20	H44	1.094409
C20	C21	1.457254
C20	H45	1.092742
C21	C22	1.200172
C22	H46	1.063232

Total SCF energy

	Value	Units
Total Energy	-964.14225934	Eh
Nuclear Repulsion	1893.83199534	Eh
Electronic Energy	-2857.97425468	Eh
One Electron Energy	-5072.24050200	Eh
Two Electron Energy	2214.26624732	Eh
Potential Energy	-1923.97339439	Eh
Kinetic Energy	959.83113505	Eh
Virial Ratio	2.00449154
Dispersion correction	-0.027336423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.27890	11.64523	-0.63367
y	7.24743	-5.84026	1.40717
z	-9.34923	9.25902	-0.09021
μ [Debye]			3.92936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14225934	Eh
Final Single Point Energy	-964.16959576
Nuclear Repulsion	1893.83199534	Eh
Dispersion correction	-0.027336423	Eh

Report data

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