Phenothrin_RS_CONF133_gas

Title:	Phenothrin_RS_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462022
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF133_gas
O	-1.676109	1.985980	-0.815743
O	-1.146612	1.203737	1.211928
O	2.913130	0.425459	-2.119403
C	-1.892519	-1.537730	-0.169649
C	-3.117314	-1.140795	0.594741
C	-2.443509	-0.128374	-0.320216
C	-2.082482	-2.438735	-1.365981
C	-0.597909	-1.792557	0.559928
C	-3.139479	-1.030442	2.066521
C	-1.695710	1.052914	0.154127
C	-3.986796	-1.670626	2.876937
C	-3.899812	-1.490760	4.363599
C	-5.070094	-2.607585	2.432512
C	-0.896562	3.144897	-0.602438
C	0.560964	2.951294	-0.936044
C	1.067443	1.739810	-1.376136
C	1.419648	4.041775	-0.814659
C	2.420105	1.620138	-1.669870
C	2.761057	3.917441	-1.128348
C	3.276222	2.699411	-1.551979
C	2.929249	-0.635958	-1.264622
C	2.931432	-1.900983	-1.840862
C	2.978086	-0.495155	0.117189
C	2.994945	-3.023362	-1.031668
C	3.038587	-1.629867	0.913221
C	3.048267	-2.896016	0.349327
H	-4.043981	-1.501556	0.161224
H	-2.965977	0.053967	-1.252124
H	-3.015259	-2.233394	-1.893083
H	-2.101988	-3.485022	-1.054934
H	-1.263942	-2.319885	-2.078465
H	-0.583646	-2.822203	0.921413
H	-0.441278	-1.141538	1.414274
H	0.255333	-1.670618	-0.109283
H	-2.398976	-0.386205	2.522676
H	-4.834761	-1.094759	4.768959
H	-3.097972	-0.810422	4.646962
H	-3.723374	-2.445775	4.865608
H	-6.048045	-2.257924	2.773423
H	-4.924714	-3.596509	2.874660
H	-5.124294	-2.741338	1.354480
H	-0.995758	3.500271	0.426545
H	-1.324933	3.903859	-1.259686
H	0.429399	0.875671	-1.508204
H	1.034818	4.996605	-0.475953
H	3.417122	4.772603	-1.034313
H	4.325395	2.587058	-1.790418
H	2.890903	-1.994434	-2.918250
H	2.968084	0.484577	0.576123
H	2.997657	-4.005092	-1.486834
H	3.075652	-1.515051	1.988486
H	3.094584	-3.774362	0.978403

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	1.412898
O1	C10	1.345973
O2	C10	1.201332
O3	C18	1.368361
O3	C21	1.362907
C4	C8	1.507725
C4	C5	1.497322
C4	C7	1.509671
C4	C6	1.520705
C5	C9	1.476078
C5	C6	1.521892
C5	H27	1.084803
C6	H28	1.083824
C6	C10	1.476362
C7	H31	1.091681
C7	H29	1.090905
C7	H30	1.091718
C8	H33	1.085480
C8	H32	1.091350
C8	H34	1.091208
C9	H35	1.082342
C9	C11	1.335873
C11	C12	1.500027
C11	C13	1.499647
C12	H38	1.093251
C12	H37	1.089083
C12	H36	1.093281
C13	H41	1.087649
C13	H39	1.093102
C13	H40	1.092978
C14	H42	1.093132
C14	H43	1.091559
C14	C15	1.507699
C15	C17	1.393277
C15	C16	1.384881
C16	C18	1.389351
C16	H44	1.082256
C17	C19	1.383198
C17	H45	1.083751
C18	C20	1.382630
C19	H46	1.081927
C19	C20	1.388688
C20	H47	1.081776
C21	C23	1.389825
C21	C22	1.390088
C22	C24	1.385122
C22	H48	1.082192
C23	H49	1.081941
C23	C25	1.387407
C24	C26	1.387879
C24	H50	1.082117
C25	C26	1.386075
C25	H51	1.082013
C26	H52	1.081376

Total SCF energy

	Value	Units
Total Energy	-1117.84435144	Eh
Nuclear Repulsion	2314.21795655	Eh
Electronic Energy	-3432.06230799	Eh
One Electron Energy	-6117.25357607	Eh
Two Electron Energy	2685.19126809	Eh
Potential Energy	-2230.69041396	Eh
Kinetic Energy	1112.84606252	Eh
Virial Ratio	2.00449145
Dispersion correction	-0.027175363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.04592	19.65671	-0.38921
y	-17.41801	17.34342	-0.07458
z	13.23894	-13.36205	-0.12311
μ [Debye]			1.05478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84435144	Eh
Final Single Point Energy	-1117.8715268
Nuclear Repulsion	2314.21795655	Eh
Dispersion correction	-0.027175363	Eh

Report data

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