Prallethrin_RS_CONF62_gas

Title:	Prallethrin_RS_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409763
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_CONF62_gas
O	0.285627	-0.493424	0.603825
O	-1.447038	0.855055	1.054697
O	4.009427	-0.866893	3.310602
C	-3.163195	-1.412630	-0.225825
C	-2.788709	-0.552884	-1.392690
C	-1.710180	-1.025215	-0.418366
C	-3.990220	-0.845968	0.901621
C	-3.477031	-2.862148	-0.514117
C	-3.197761	0.859619	-1.516284
C	-0.995055	-0.103995	0.486976
C	-3.804710	1.404229	-2.574580
C	1.164986	0.243631	1.449326
C	-4.175416	2.857943	-2.576024
C	-4.186894	0.672025	-3.825728
C	1.699272	-0.611469	2.593362
C	2.384182	0.642697	0.657836
C	3.515536	0.271073	1.267795
C	3.207613	-0.462956	2.508767
C	2.233199	1.385330	-0.618009
C	4.929593	0.523095	0.836611
C	5.250501	-0.095706	-0.442694
C	5.504390	-0.598839	-1.501954
H	-2.727671	-1.085428	-2.335462
H	-1.074213	-1.813724	-0.803022
H	-5.048371	-0.947875	0.655264
H	-3.811460	-1.401071	1.824043
H	-3.797370	0.202242	1.104766
H	-2.881527	-3.254788	-1.339519
H	-3.282358	-3.485751	0.360324
H	-4.528980	-2.980816	-0.780055
H	-2.993434	1.505335	-0.671645
H	0.652787	1.136433	1.817317
H	1.435410	-1.661699	2.452575
H	1.329725	-0.312109	3.574208
H	-3.692300	3.385654	-3.402556
H	-5.252021	2.989949	-2.710796
H	-3.890375	3.354853	-1.649831
H	-3.890877	-0.374413	-3.833704
H	-5.269978	0.703212	-3.968962
H	-3.745750	1.149023	-4.704278
H	1.821288	0.731770	-1.389415
H	3.180168	1.772464	-0.987445
H	1.534363	2.216101	-0.501611
H	5.119396	1.598836	0.773705
H	5.604035	0.139072	1.606002
H	5.733859	-1.054636	-2.434452

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	1.343672
O1	C12	1.425270
O2	C10	1.202652
O3	C18	1.203748
C4	C6	1.516052
C4	C7	1.508712
C4	C8	1.510863
C4	C5	1.496989
C5	C6	1.528276
C5	H23	1.084503
C5	C9	1.475725
C6	C10	1.476379
C6	H24	1.083587
C7	H26	1.091310
C7	H25	1.091220
C7	H27	1.084990
C8	H28	1.090908
C8	H30	1.091514
C8	H29	1.091524
C9	H31	1.082642
C9	C11	1.336031
C11	C13	1.500236
C11	C14	1.499186
C12	H32	1.093097
C12	C16	1.507365
C12	C15	1.524951
C13	H37	1.089037
C13	H35	1.093177
C13	H36	1.093008
C14	H38	1.087530
C14	H40	1.092696
C14	H39	1.092959
C15	C18	1.517994
C15	H34	1.090064
C15	H33	1.091983
C16	C19	1.483941
C16	C17	1.337952
C17	C20	1.499664
C17	C18	1.474322
C19	H42	1.087707
C19	H43	1.091834
C19	H41	1.091732
C20	H45	1.092844
C20	H44	1.094167
C20	C21	1.456886
C21	C22	1.199848
C22	H46	1.062996

Total SCF energy

	Value	Units
Total Energy	-964.14751864	Eh
Nuclear Repulsion	1747.51019648	Eh
Electronic Energy	-2711.65771511	Eh
One Electron Energy	-4779.63534346	Eh
Two Electron Energy	2067.97762835	Eh
Potential Energy	-1923.96817466	Eh
Kinetic Energy	959.82065602	Eh
Virial Ratio	2.00450799
Dispersion correction	-0.020832809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.35872	26.35981	-0.99891
y	2.50707	-2.35495	0.15212
z	-16.43278	15.12350	-1.30928
μ [Debye]			4.20372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14751864	Eh
Final Single Point Energy	-964.16835144
Nuclear Repulsion	1747.51019648	Eh
Dispersion correction	-0.020832809	Eh

Report data

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