Phenothrin_RR_CONF443_gas

Title:	Phenothrin_RR_CONF443_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461611
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_RR_CONF443_gas
O	-0.782074	-0.111545	1.295025
O	-0.763430	-2.348608	1.399133
O	3.388146	1.961464	-1.432182
C	-2.880607	-2.088906	-0.887759
C	-3.579074	-2.328853	0.415029
C	-2.568541	-1.214099	0.316060
C	-3.642846	-1.411253	-2.000087
C	-1.885012	-3.109196	-1.382959
C	-5.012200	-1.999170	0.628164
C	-1.288930	-1.323922	1.047937
C	-6.034339	-2.760286	0.236452
C	-7.453618	-2.366993	0.512404
C	-5.858188	-4.056451	-0.492888
C	0.480449	-0.043155	1.960374
C	1.617326	-0.147222	0.983701
C	1.994388	0.974275	0.255104
C	2.275851	-1.354331	0.774064
C	3.025303	0.888172	-0.669578
C	3.300714	-1.431709	-0.155714
C	3.684881	-0.312774	-0.878544
C	3.695445	3.144441	-0.828996
C	3.441866	4.301951	-1.553126
C	4.281418	3.217876	0.429454
C	3.777486	5.533856	-1.015472
C	4.604789	4.459046	0.956950
C	4.355108	5.621067	0.242975
H	-3.213240	-3.194832	0.961469
H	-2.965365	-0.206083	0.257791
H	-2.955221	-0.935067	-2.701087
H	-4.330514	-0.650618	-1.633032
H	-4.234221	-2.141133	-2.556728
H	-1.107067	-2.638212	-1.986632
H	-2.395992	-3.836456	-2.017516
H	-1.399233	-3.652120	-0.576827
H	-5.229837	-1.076539	1.158181
H	-8.025262	-2.282937	-0.415165
H	-7.520166	-1.413753	1.035021
H	-7.959344	-3.119736	1.121993
H	-4.815256	-4.285654	-0.702851
H	-6.397722	-4.043787	-1.443000
H	-6.273230	-4.885265	0.086104
H	0.554315	-0.812699	2.730016
H	0.485130	0.930346	2.450578
H	1.482552	1.917805	0.406580
H	1.974760	-2.232724	1.328154
H	3.811334	-2.371655	-0.317195
H	4.487063	-0.363544	-1.602910
H	2.988355	4.228244	-2.532769
H	4.491235	2.318306	0.993300
H	3.577871	6.432557	-1.584101
H	5.063108	4.512173	1.935754
H	4.611023	6.584820	0.661524

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	1.337091
O1	C14	1.428751
O2	C10	1.203939
O3	C21	1.362975
O3	C18	1.365714
C4	C6	1.520478
C4	C7	1.509137
C4	C8	1.509114
C4	C5	1.497560
C5	H27	1.087360
C5	C6	1.507862
C5	C9	1.485923
C6	C10	1.478212
C6	H28	1.084878
C7	H30	1.089120
C7	H31	1.091924
C7	H29	1.091321
C8	H32	1.091534
C8	H34	1.086553
C8	H33	1.092094
C9	H35	1.086063
C9	C11	1.333231
C11	C13	1.497668
C11	C12	1.498393
C12	H36	1.092807
C12	H38	1.092694
C12	H37	1.089139
C13	H41	1.092897
C13	H40	1.092689
C13	H39	1.088267
C14	H42	1.090873
C14	H43	1.089966
C14	C15	1.502401
C15	C17	1.390940
C15	C16	1.389527
C16	H44	1.084053
C16	C18	1.387529
C17	H45	1.081317
C17	C19	1.385936
C18	C20	1.385995
C19	C20	1.386392
C19	H46	1.081807
C20	H47	1.082026
C21	C22	1.388703
C21	C23	1.390127
C22	H48	1.082038
C22	C24	1.385389
C23	C25	1.386840
C23	H49	1.082207
C24	C26	1.387423
C24	H50	1.082058
C25	C26	1.386504
C25	H51	1.082098
C26	H52	1.081432

Total SCF energy

	Value	Units
Total Energy	-1117.84739961	Eh
Nuclear Repulsion	2167.27507843	Eh
Electronic Energy	-3285.12247804	Eh
One Electron Energy	-5823.32007257	Eh
Two Electron Energy	2538.19759452	Eh
Potential Energy	-2230.71086645	Eh
Kinetic Energy	1112.86346683	Eh
Virial Ratio	2.00447848
Dispersion correction	-0.023839441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.93826	32.53585	-0.40241
y	-16.23099	16.51694	0.28595
z	-4.75280	4.74415	-0.00865
μ [Debye]			1.25498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84739961	Eh
Final Single Point Energy	-1117.87123906
Nuclear Repulsion	2167.27507843	Eh
Dispersion correction	-0.023839441	Eh

Report data

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