Phenothrin_RR_CONF414_gas

Title:	Phenothrin_RR_CONF414_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461602
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_CONF414_gas
O	-0.127560	-0.609124	1.732124
O	-0.475507	-2.707405	1.033983
O	4.026090	1.678491	-0.894982
C	-2.611727	-1.226199	-0.741483
C	-3.265616	-2.003878	0.360590
C	-2.158257	-1.043253	0.698889
C	-3.360473	-0.061675	-1.341503
C	-1.741445	-1.952089	-1.737267
C	-4.653056	-1.727016	0.814567
C	-0.853613	-1.571165	1.155852
C	-5.749527	-2.223463	0.240478
C	-7.118162	-1.925133	0.772786
C	-5.711682	-3.115237	-0.962967
C	1.199190	-0.944564	2.146300
C	2.165641	-0.860769	0.998838
C	2.631285	0.387033	0.597125
C	2.581370	-2.002243	0.325378
C	3.503888	0.491119	-0.477122
C	3.462643	-1.888711	-0.739821
C	3.922610	-0.649515	-1.150557
C	3.327195	2.833556	-0.687193
C	2.023391	2.981477	-1.144718
C	3.972360	3.879385	-0.046039
C	1.367047	4.185297	-0.947990
C	3.308069	5.083943	0.134521
C	2.004154	5.240467	-0.309361
H	-2.961563	-3.046383	0.411111
H	-2.444621	-0.097627	1.147305
H	-2.666149	0.650676	-1.790918
H	-3.963253	0.471511	-0.607353
H	-4.037451	-0.406407	-2.125960
H	-1.242913	-2.819581	-1.311906
H	-0.973289	-1.290309	-2.142568
H	-2.352739	-2.295670	-2.574574
H	-4.769462	-1.089712	1.686533
H	-7.741641	-1.451275	0.010431
H	-7.086406	-1.265464	1.639048
H	-7.633011	-2.842696	1.068539
H	-6.302289	-2.690355	-1.778521
H	-6.153132	-4.089428	-0.737653
H	-4.702781	-3.283913	-1.334707
H	1.221700	-1.932609	2.608132
H	1.445603	-0.206405	2.909413
H	2.312822	1.274482	1.130935
H	2.209859	-2.971780	0.626666
H	3.788811	-2.776611	-1.264977
H	4.607071	-0.556886	-1.983517
H	1.526892	2.161800	-1.648233
H	4.988499	3.746449	0.301404
H	0.352548	4.301255	-1.305870
H	3.813475	5.900631	0.632817
H	1.487364	6.179081	-0.162150

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	1.429800
O1	C10	1.335951
O2	C10	1.203685
O3	C21	1.365945
O3	C18	1.362774
C4	C7	1.508894
C4	C6	1.521110
C4	C8	1.508606
C4	C5	1.498973
C5	C9	1.485846
C5	H27	1.087114
C5	C6	1.504490
C6	H28	1.085030
C6	C10	1.479730
C7	H29	1.091560
C7	H30	1.089315
C7	H31	1.092022
C8	H34	1.092159
C8	H32	1.087202
C8	H33	1.091918
C9	H35	1.086293
C9	C11	1.333524
C11	C12	1.498504
C11	C13	1.498323
C12	H38	1.092914
C12	H36	1.092910
C12	H37	1.089303
C13	H40	1.093020
C13	H39	1.092918
C13	H41	1.088358
C14	H43	1.089926
C14	H42	1.090884
C14	C15	1.502571
C15	C16	1.391117
C15	C17	1.389008
C16	H44	1.083484
C16	C18	1.387904
C17	C19	1.387148
C17	H45	1.081109
C18	C20	1.389204
C19	H46	1.081915
C19	C20	1.384153
C20	H47	1.082076
C21	C22	1.389646
C21	C23	1.386028
C22	C24	1.385161
C22	H48	1.082547
C23	H49	1.082094
C23	C25	1.387388
C24	C26	1.388213
C24	H50	1.082004
C25	C26	1.386263
C25	H51	1.081995
C26	H52	1.081545

Total SCF energy

	Value	Units
Total Energy	-1117.84733182	Eh
Nuclear Repulsion	2216.19546868	Eh
Electronic Energy	-3334.04280050	Eh
One Electron Energy	-5921.13739670	Eh
Two Electron Energy	2587.09459620	Eh
Potential Energy	-2230.70659618	Eh
Kinetic Energy	1112.85926436	Eh
Virial Ratio	2.00448221
Dispersion correction	-0.024391068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.64998	34.04096	-0.60903
y	-8.82722	9.41794	0.59071
z	-6.07573	6.02223	-0.05350
μ [Debye]			2.16086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84733182	Eh
Final Single Point Energy	-1117.87172289
Nuclear Repulsion	2216.19546868	Eh
Dispersion correction	-0.024391068	Eh

Report data

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