Phenothrin_RR_CONF188_gas

Title:	Phenothrin_RR_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461538
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_CONF188_gas
O	0.092406	-2.023074	-1.698731
O	-0.617758	-0.018182	-1.004086
O	3.968074	1.751808	0.571520
C	-2.420587	-1.907349	0.784668
C	-3.236844	-1.228182	-0.273105
C	-1.982771	-1.956273	-0.671591
C	-2.902018	-3.216862	1.359562
C	-1.660776	-1.061430	1.777763
C	-4.553577	-1.740765	-0.734883
C	-0.796795	-1.200770	-1.126125
C	-5.686448	-1.691819	-0.033148
C	-6.976785	-2.206678	-0.595225
C	-5.774355	-1.120666	1.348985
C	1.345964	-1.455107	-2.065157
C	2.171262	-1.102433	-0.858771
C	2.686786	0.176518	-0.724100
C	2.411240	-2.051618	0.130430
C	3.423984	0.514418	0.403722
C	3.158862	-1.710438	1.245037
C	3.662141	-0.426605	1.393262
C	3.254012	2.877658	0.282196
C	3.993713	4.004541	-0.053620
C	1.867578	2.944908	0.359206
C	3.344302	5.200891	-0.308813
C	1.232560	4.148198	0.089975
C	1.960852	5.279937	-0.242724
H	-3.132307	-0.145618	-0.291043
H	-2.107779	-2.923466	-1.147449
H	-2.058880	-3.806816	1.723329
H	-3.445985	-3.816505	0.631346
H	-3.571831	-3.043250	2.204113
H	-1.384925	-0.087109	1.381655
H	-0.745238	-1.561666	2.099527
H	-2.274409	-0.897132	2.666003
H	-4.586070	-2.161300	-1.736078
H	-7.724821	-1.412027	-0.651023
H	-7.399514	-2.986993	0.042477
H	-6.852536	-2.620155	-1.595159
H	-6.470103	-0.277979	1.374600
H	-4.814835	-0.770556	1.724102
H	-6.162608	-1.862401	2.051641
H	1.204792	-0.580570	-2.704057
H	1.834945	-2.229572	-2.657173
H	2.486904	0.918090	-1.487659
H	2.010284	-3.052658	0.034117
H	3.346204	-2.446751	2.015427
H	4.236246	-0.149914	2.267512
H	5.072245	3.935716	-0.108132
H	1.278380	2.073614	0.613652
H	3.926492	6.075096	-0.568966
H	0.153057	4.193812	0.145226
H	1.455744	6.213439	-0.450003

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	1.424171
O1	C10	1.339679
O2	C10	1.202274
O3	C21	1.364233
O3	C18	1.362103
C4	C7	1.509007
C4	C6	1.521436
C4	C5	1.498809
C4	C8	1.509679
C5	H27	1.087747
C5	C9	1.486528
C5	C6	1.503864
C6	H28	1.085141
C6	C10	1.477811
C7	H29	1.091446
C7	H31	1.091814
C7	H30	1.088931
C8	H32	1.087335
C8	H33	1.091777
C8	H34	1.092021
C9	C11	1.333501
C9	H35	1.086415
C11	C13	1.498077
C11	C12	1.498659
C12	H37	1.092820
C12	H38	1.089160
C12	H36	1.092768
C13	H39	1.093089
C13	H40	1.088103
C13	H41	1.092994
C14	H42	1.092217
C14	H43	1.090588
C14	C15	1.503617
C15	C17	1.391783
C15	C16	1.385502
C16	H44	1.083007
C16	C18	1.389108
C17	C19	1.384807
C17	H45	1.082646
C18	C20	1.386157
C19	H46	1.082014
C19	C20	1.386899
C20	H47	1.081881
C21	C23	1.390199
C21	C22	1.389171
C22	H48	1.082100
C22	C24	1.384959
C23	C25	1.386954
C23	H49	1.082151
C24	H50	1.082062
C24	C26	1.387281
C25	H51	1.081878
C25	C26	1.386337
C26	H52	1.081446

Total SCF energy

	Value	Units
Total Energy	-1117.84673744	Eh
Nuclear Repulsion	2238.01715505	Eh
Electronic Energy	-3355.86389249	Eh
One Electron Energy	-5964.89479576	Eh
Two Electron Energy	2609.03090327	Eh
Potential Energy	-2230.71015993	Eh
Kinetic Energy	1112.86342249	Eh
Virial Ratio	2.00447792
Dispersion correction	-0.025474959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.55887	32.92633	-0.63253
y	-12.22697	11.53442	-0.69255
z	7.67715	-7.58514	0.09201
μ [Debye]			2.39549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84673744	Eh
Final Single Point Energy	-1117.8722124
Nuclear Repulsion	2238.01715505	Eh
Dispersion correction	-0.025474959	Eh

Report data

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