Resmethrin_RS_CONF4_gas

Title:	Resmethrin_RS_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404896
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF4_gas
O	2.160084	1.894158	-0.835953
O	2.264631	0.935010	1.183341
O	-2.170776	2.746080	-0.797557
C	4.195190	-1.107015	-0.144344
C	2.826507	-1.641957	-0.389022
C	3.150321	-0.188272	-0.742601
C	4.700129	-0.903981	1.263102
C	5.283474	-1.535846	-1.101849
C	1.902888	-1.997763	0.715015
C	2.496725	0.905610	0.003062
C	0.572856	-2.006956	0.627048
C	-0.274388	-2.394636	1.799602
C	-0.180879	-1.600237	-0.600497
C	1.441441	3.004964	-0.296616
C	-0.022789	2.744483	-0.240761
C	-0.758605	1.993799	0.731515
C	-0.941544	3.169617	-1.139104
C	-2.054632	2.027117	0.342265
C	-3.291215	1.402671	0.886100
C	-3.579953	0.039494	0.297876
C	-3.656197	-1.078596	1.118700
C	-3.762325	-0.126614	-1.072955
C	-3.901655	-2.337860	0.588601
C	-4.004575	-1.382271	-1.605673
C	-4.073900	-2.493951	-0.776877
H	2.727409	-2.264815	-1.274781
H	3.263488	0.016505	-1.800909
H	5.152632	-1.829161	1.625861
H	5.473119	-0.133727	1.280050
H	3.926241	-0.606228	1.963598
H	4.903894	-1.683823	-2.113837
H	6.078859	-0.790030	-1.151789
H	5.730105	-2.477252	-0.776670
H	2.357293	-2.283424	1.657895
H	-0.905698	-1.557998	2.108477
H	0.325884	-2.700444	2.655648
H	-0.952570	-3.212502	1.544915
H	0.466806	-1.394566	-1.450754
H	-0.767050	-0.698059	-0.407308
H	-0.898980	-2.369133	-0.894714
H	1.650787	3.831508	-0.975665
H	1.828684	3.270462	0.688068
H	-0.356486	1.489784	1.595062
H	-0.864890	3.770159	-2.031435
H	-4.141943	2.069343	0.718010
H	-3.182140	1.313522	1.968132
H	-3.517776	-0.967593	2.187856
H	-3.709489	0.730747	-1.732120
H	-3.954634	-3.196111	1.245873
H	-4.140238	-1.494160	-2.673523
H	-4.263928	-3.473965	-1.194405

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	C14	1.428713
O1	C10	1.339590
O2	C10	1.203242
O3	C18	1.352624
O3	C17	1.344265
C4	C7	1.509003
C4	C5	1.489739
C4	C8	1.511646
C4	C6	1.514514
C5	H26	1.087355
C5	C9	1.482757
C5	C6	1.530710
C6	H27	1.083862
C6	C10	1.476407
C7	H29	1.091372
C7	H30	1.085474
C7	H28	1.091930
C8	H31	1.090916
C8	H33	1.091543
C8	H32	1.091500
C9	H34	1.084946
C9	C11	1.332970
C11	C13	1.496798
C11	C12	1.497665
C12	H37	1.092566
C12	H35	1.092666
C12	H36	1.089339
C13	H38	1.088455
C13	H39	1.093089
C13	H40	1.092444
C14	C15	1.488267
C14	H41	1.090004
C14	H42	1.090894
C15	C17	1.353466
C15	C16	1.431877
C16	C18	1.353629
C16	H43	1.077703
C17	H44	1.078323
C18	C19	1.488229
C19	H46	1.091164
C19	H45	1.093821
C19	C20	1.512491
C20	C22	1.392849
C20	C21	1.389133
C21	H47	1.083779
C21	C23	1.388164
C22	H48	1.082755
C22	C24	1.385333
C23	C25	1.385122
C23	H49	1.082316
C24	C25	1.388359
C24	H50	1.082233
C25	H51	1.082066

Total SCF energy

	Value	Units
Total Energy	-1079.72856173	Eh
Nuclear Repulsion	2233.22650831	Eh
Electronic Energy	-3312.95507004	Eh
One Electron Energy	-5905.10830009	Eh
Two Electron Energy	2592.15323006	Eh
Potential Energy	-2154.64400756	Eh
Kinetic Energy	1074.91544583	Eh
Virial Ratio	2.00447767
Dispersion correction	-0.029385450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.42382	-11.56254	-0.13873
y	-15.98208	15.94349	-0.03859
z	2.67547	-3.12517	-0.44970
μ [Debye]			1.20022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72856173	Eh
Final Single Point Energy	-1079.75794718
Nuclear Repulsion	2233.22650831	Eh
Dispersion correction	-0.029385450	Eh

Report data

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