Phenothrin_RR_CONF405_gas

Title:	Phenothrin_RR_CONF405_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461598
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_CONF405_gas
O	-0.944510	0.015000	1.006382
O	-1.018428	-2.192078	1.373972
O	3.732040	1.651534	-1.226203
C	-2.744958	-2.137650	-1.248989
C	-3.619620	-2.298628	-0.042195
C	-2.610404	-1.170362	-0.086806
C	-3.329105	-1.566093	-2.519179
C	-1.685785	-3.180474	-1.512595
C	-5.061992	-1.992847	-0.050250
C	-1.453175	-1.208457	0.832403
C	-6.042855	-2.749419	0.448094
C	-7.472113	-2.300815	0.371622
C	-5.845793	-4.079354	1.110490
C	0.214489	0.138389	1.834640
C	1.472382	-0.120599	1.054731
C	2.028756	0.907762	0.303748
C	2.067483	-1.377844	1.046428
C	3.176737	0.681970	-0.443241
C	3.206574	-1.596549	0.287632
C	3.770851	-0.571097	-0.454511
C	3.843350	2.925165	-0.752067
C	3.633071	3.959425	-1.653051
C	4.204761	3.199494	0.561814
C	3.786393	5.272598	-1.236188
C	4.344721	4.517641	0.966713
C	4.135523	5.559555	0.074907
H	-3.315484	-3.111627	0.607563
H	-2.999607	-0.175663	-0.274649
H	-3.857131	-2.340710	-3.077961
H	-2.535707	-1.175940	-3.158766
H	-4.032044	-0.753607	-2.340547
H	-1.298599	-3.633083	-0.603360
H	-0.843320	-2.750914	-2.058336
H	-2.105905	-3.976842	-2.129894
H	-5.346184	-1.049361	-0.507345
H	-7.912076	-2.219264	1.368918
H	-8.081885	-3.021944	-0.178904
H	-7.574376	-1.333390	-0.118746
H	-6.382432	-4.860486	0.566100
H	-6.256317	-4.070209	2.123113
H	-4.804837	-4.385803	1.179340
H	0.143319	-0.523990	2.698414
H	0.191894	1.167643	2.192522
H	1.563794	1.886865	0.300887
H	1.631855	-2.183245	1.621086
H	3.668388	-2.574892	0.279518
H	4.664129	-0.734040	-1.042911
H	3.355534	3.728673	-2.673156
H	4.379673	2.393503	1.262732
H	3.621589	6.075934	-1.942046
H	4.627176	4.728580	1.989754
H	4.248341	6.585323	0.398211

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	1.336359
O1	C14	1.429865
O2	C10	1.204081
O3	C21	1.363573
O3	C18	1.364348
C4	C7	1.510393
C4	C6	1.518032
C4	C5	1.499099
C4	C8	1.509575
C5	H27	1.084275
C5	C6	1.514428
C5	C9	1.474450
C6	C10	1.478369
C6	H28	1.084523
C7	H31	1.089113
C7	H30	1.091225
C7	H29	1.091366
C8	H33	1.091834
C8	H34	1.091678
C8	H32	1.086957
C9	H35	1.086217
C9	C11	1.335230
C11	C12	1.499957
C11	C13	1.498776
C12	H36	1.093077
C12	H37	1.093128
C12	H38	1.089417
C13	H41	1.087309
C13	H40	1.092712
C13	H39	1.092936
C14	C15	1.502540
C14	H43	1.089933
C14	H42	1.090833
C15	C17	1.390999
C15	C16	1.389624
C16	C18	1.388105
C16	H44	1.083901
C17	H45	1.081052
C17	C19	1.386049
C18	C20	1.386822
C19	H46	1.081893
C19	C20	1.385906
C20	H47	1.081994
C21	C22	1.387690
C21	C23	1.390021
C22	C24	1.386256
C22	H48	1.082076
C23	C25	1.386017
C23	H49	1.082359
C24	C26	1.386797
C24	H50	1.082010
C25	H51	1.082076
C25	C26	1.387324
C26	H52	1.081413

Total SCF energy

	Value	Units
Total Energy	-1117.84847106	Eh
Nuclear Repulsion	2165.13830618	Eh
Electronic Energy	-3282.98677724	Eh
One Electron Energy	-5819.02343611	Eh
Two Electron Energy	2536.03665887	Eh
Potential Energy	-2230.70569945	Eh
Kinetic Energy	1112.85722839	Eh
Virial Ratio	2.00448507
Dispersion correction	-0.022830107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.55689	32.21393	-0.34296
y	-15.99114	16.37032	0.37918
z	-3.39797	3.38382	-0.01415
μ [Debye]			1.30005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84847106	Eh
Final Single Point Energy	-1117.87130116
Nuclear Repulsion	2165.13830618	Eh
Dispersion correction	-0.022830107	Eh

Report data

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