Prallethrin_RR_CONF33_gas

Title:	Prallethrin_RR_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409882
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_CONF33_gas
O	0.554593	-0.904704	-0.144865
O	-0.608736	-0.822667	1.771694
O	5.045116	-1.760980	-0.788134
C	-3.020732	-1.394312	-0.157352
C	-2.983132	0.061286	0.196804
C	-1.733149	-0.605799	-0.328682
C	-3.164561	-2.406708	0.952394
C	-3.710345	-1.811039	-1.434308
C	-3.650909	1.097576	-0.623471
C	-0.573911	-0.787944	0.569591
C	-4.721839	1.808957	-0.266320
C	1.790199	-1.109435	0.538975
C	-5.300277	2.847478	-1.179988
C	-5.436044	1.647512	1.040950
C	2.687045	-2.042354	-0.264697
C	2.566070	0.181920	0.643146
C	3.809233	0.049972	0.164807
C	4.012996	-1.311156	-0.361927
C	1.951624	1.390107	1.247357
C	4.902271	1.076137	0.131445
C	4.562358	2.235466	-0.683087
C	4.271635	3.189665	-1.349882
H	-2.952319	0.253963	1.264621
H	-1.466409	-0.389808	-1.357779
H	-2.696783	-3.354983	0.680059
H	-4.223622	-2.603916	1.128907
H	-2.726909	-2.075080	1.890433
H	-3.561740	-1.100439	-2.246228
H	-4.786084	-1.897791	-1.272175
H	-3.343773	-2.782130	-1.771082
H	-3.219831	1.290716	-1.601795
H	1.591841	-1.500042	1.540616
H	2.290241	-2.193330	-1.270810
H	2.812582	-3.026771	0.186226
H	-6.338106	2.615301	-1.431691
H	-5.308791	3.830557	-0.702659
H	-4.740467	2.933192	-2.110479
H	-5.413129	2.576920	1.615272
H	-6.490154	1.413293	0.873649
H	-5.021668	0.858176	1.664209
H	1.177078	1.791367	0.590002
H	2.677879	2.183271	1.410817
H	1.467535	1.148555	2.194454
H	5.142083	1.406273	1.146684
H	5.809454	0.609448	-0.260323
H	4.019888	4.031630	-1.947945

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	1.340747
O1	C12	1.426981
O2	C10	1.203109
O3	C18	1.203855
C4	C5	1.498535
C4	C7	1.509029
C4	C6	1.519532
C4	C8	1.509915
C5	H23	1.085499
C5	C6	1.511157
C5	C9	1.480768
C6	H24	1.084824
C6	C10	1.477804
C7	H26	1.091631
C7	H27	1.086938
C7	H25	1.091883
C8	H28	1.089151
C8	H29	1.091342
C8	H30	1.091242
C9	C11	1.334358
C9	H31	1.086393
C11	C14	1.498368
C11	C13	1.499302
C12	C16	1.510108
C12	H32	1.093254
C12	C15	1.523338
C13	H37	1.089288
C13	H36	1.092868
C13	H35	1.092863
C14	H38	1.092781
C14	H39	1.092701
C14	H40	1.087755
C15	C18	1.517317
C15	H33	1.092021
C15	H34	1.090031
C16	C19	1.484025
C16	C17	1.338534
C17	C18	1.473648
C17	C20	1.499620
C19	H41	1.092267
C19	H42	1.087784
C19	H43	1.090726
C20	C21	1.457068
C20	H45	1.092823
C20	H44	1.094171
C21	C22	1.199846
C22	H46	1.062996

Total SCF energy

	Value	Units
Total Energy	-964.15027568	Eh
Nuclear Repulsion	1741.46868639	Eh
Electronic Energy	-2705.61896207	Eh
One Electron Energy	-4767.49455471	Eh
Two Electron Energy	2061.87559264	Eh
Potential Energy	-1923.96907282	Eh
Kinetic Energy	959.81879714	Eh
Virial Ratio	2.00451281
Dispersion correction	-0.021107803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.99449	31.46015	-1.53434
y	5.61651	-5.08329	0.53323
z	0.23856	-0.10708	0.13149
μ [Debye]			4.14229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15027568	Eh
Final Single Point Energy	-964.17138348
Nuclear Repulsion	1741.46868639	Eh
Dispersion correction	-0.021107803	Eh

Report data

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