Phenothrin_RS_CONF326_gas

Title:	Phenothrin_RS_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410278
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF326_gas
O	-1.083685	1.211753	-1.378920
O	-1.583943	1.265301	0.800234
O	3.967090	0.565746	-0.675181
C	-1.810706	-1.823402	0.509954
C	-3.187570	-1.286397	0.308846
C	-2.023217	-0.706047	-0.493127
C	-1.497065	-3.170150	-0.100192
C	-1.064381	-1.575598	1.797102
C	-3.908863	-0.500419	1.336863
C	-1.558885	0.671612	-0.243228
C	-5.032874	0.184273	1.123845
C	-5.717108	0.917483	2.237099
C	-5.692568	0.304971	-0.216168
C	-0.502202	2.502955	-1.272006
C	0.843242	2.473974	-0.599830
C	1.767278	1.492548	-0.935737
C	1.186929	3.450596	0.325600
C	3.020936	1.492523	-0.341028
C	2.449875	3.456102	0.895730
C	3.372460	2.473986	0.573093
C	3.647872	-0.758796	-0.674362
C	4.300336	-1.563653	-1.598846
C	2.754954	-1.314845	0.234197
C	4.059704	-2.928084	-1.611567
C	2.522781	-2.681741	0.206968
C	3.167062	-3.494587	-0.713382
H	-3.829869	-1.912934	-0.303813
H	-1.973266	-1.002424	-1.534436
H	-1.740168	-3.974065	0.597506
H	-0.436887	-3.247841	-0.348909
H	-2.063961	-3.347345	-1.015332
H	-1.276324	-0.611838	2.249321
H	0.011733	-1.621265	1.621045
H	-1.312664	-2.354207	2.521148
H	-3.496515	-0.502675	2.339258
H	-5.777948	1.986839	2.020436
H	-5.195010	0.799273	3.185433
H	-6.743604	0.566778	2.371148
H	-6.711062	-0.091074	-0.190497
H	-5.151775	-0.208640	-1.008702
H	-5.776464	1.355462	-0.506139
H	-1.171501	3.193674	-0.754414
H	-0.401139	2.845023	-2.303205
H	1.513586	0.725662	-1.657940
H	0.461622	4.202852	0.607937
H	2.712949	4.218762	1.616432
H	4.355923	2.460771	1.023563
H	4.994493	-1.115338	-2.297311
H	2.250586	-0.692052	0.961956
H	4.571240	-3.550291	-2.333979
H	1.834751	-3.114261	0.922153
H	2.979905	-4.559581	-0.726304

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	1.420125
O1	C10	1.344382
O2	C10	1.200795
O3	C18	1.365936
O3	C21	1.362466
C4	C8	1.508363
C4	C6	1.516514
C4	C7	1.511416
C4	C5	1.491500
C5	C6	1.528295
C5	H27	1.086484
C5	C9	1.481501
C6	H28	1.083817
C6	C10	1.475126
C7	H31	1.090986
C7	H29	1.091861
C7	H30	1.091730
C8	H34	1.091842
C8	H32	1.085475
C8	H33	1.091377
C9	H35	1.083897
C9	C11	1.333259
C11	C12	1.498368
C11	C13	1.498466
C12	H37	1.088989
C12	H36	1.092779
C12	H38	1.093004
C13	H40	1.088285
C13	H41	1.093002
C13	H39	1.093088
C14	C15	1.504287
C14	H43	1.091144
C14	H42	1.092225
C15	C17	1.388644
C15	C16	1.389199
C16	C18	1.387565
C16	H44	1.083536
C17	H45	1.082439
C17	C19	1.385681
C18	C20	1.386527
C19	H46	1.081790
C19	C20	1.385572
C20	H47	1.081803
C21	C23	1.389954
C21	C22	1.388587
C22	H48	1.081986
C22	C24	1.385546
C23	H49	1.082539
C23	C25	1.386741
C24	C26	1.387253
C24	H50	1.081984
C25	H51	1.082566
C25	C26	1.386673
C26	H52	1.081391

Total SCF energy

	Value	Units
Total Energy	-1117.84331272	Eh
Nuclear Repulsion	2309.14429820	Eh
Electronic Energy	-3426.98761092	Eh
One Electron Energy	-6107.12041369	Eh
Two Electron Energy	2680.13280278	Eh
Potential Energy	-2230.70893902	Eh
Kinetic Energy	1112.86562631	Eh
Virial Ratio	2.00447285
Dispersion correction	-0.026657290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.10536	25.70914	-0.39622
y	-9.64297	9.37050	-0.27246
z	6.87641	-7.25030	-0.37389
μ [Debye]			1.54824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84331272	Eh
Final Single Point Energy	-1117.86997
Nuclear Repulsion	2309.1442982	Eh
Dispersion correction	-0.026657290	Eh

Report data

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