Phenothrin_RR_CONF615_gas

Title:	Phenothrin_RR_CONF615_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461643
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_CONF615_gas
O	0.008541	-1.631719	-1.358849
O	0.189516	-3.671814	-0.456644
O	3.545037	1.923806	0.690081
C	-2.133431	-1.354873	0.893623
C	-2.707123	-1.318872	-0.493969
C	-1.805212	-2.456158	-0.099363
C	-3.033794	-1.751635	2.037734
C	-1.090314	-0.335910	1.283897
C	-4.144903	-1.579902	-0.763028
C	-0.442274	-2.665796	-0.640829
C	-5.101476	-0.651684	-0.724137
C	-6.528819	-0.980519	-1.038075
C	-4.835834	0.781155	-0.375837
C	1.360119	-1.683963	-1.820122
C	2.314190	-1.217668	-0.757598
C	2.468332	0.146937	-0.537994
C	3.023972	-2.125277	0.018546
C	3.323539	0.599103	0.457085
C	3.888215	-1.663093	1.000236
C	4.038440	-0.306024	1.230180
C	2.538645	2.822868	0.482800
C	1.273208	2.637562	1.026478
C	2.829850	3.962769	-0.249905
C	0.298039	3.600274	0.822502
C	1.847568	4.924289	-0.437252
C	0.578120	4.745557	0.090452
H	-2.247087	-0.584798	-1.148596
H	-2.287425	-3.403861	0.117302
H	-2.447184	-2.145522	2.869416
H	-3.760835	-2.509889	1.750671
H	-3.593374	-0.887566	2.402039
H	-0.519611	0.036913	0.436662
H	-0.383380	-0.753247	2.003872
H	-1.574232	0.521332	1.758067
H	-4.421319	-2.597383	-1.024060
H	-6.662553	-2.032938	-1.284711
H	-6.891196	-0.390048	-1.883251
H	-7.181491	-0.746720	-0.193335
H	-5.459471	1.096389	0.464528
H	-5.088791	1.438601	-1.211616
H	-3.797683	0.966143	-0.106903
H	1.385919	-1.014513	-2.679871
H	1.611665	-2.688329	-2.162531
H	1.922016	0.854996	-1.150277
H	2.893694	-3.186933	-0.139860
H	4.443847	-2.368731	1.603510
H	4.706865	0.059058	1.998727
H	1.053427	1.750457	1.606431
H	3.821551	4.092349	-0.662437
H	-0.687515	3.453171	1.244305
H	2.077307	5.814888	-1.006710
H	-0.186479	5.494906	-0.062966

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	1.429078
O1	C10	1.337199
O2	C10	1.202146
O3	C18	1.363153
O3	C21	1.365321
C4	C6	1.518742
C4	C7	1.508994
C4	C5	1.501942
C4	C8	1.509534
C5	C6	1.504186
C5	C9	1.485847
C5	H27	1.085833
C6	H28	1.085179
C6	C10	1.481463
C7	H29	1.091308
C7	H31	1.092000
C7	H30	1.089010
C8	H33	1.091920
C8	H32	1.087431
C8	H34	1.092647
C9	H35	1.086191
C9	C11	1.333467
C11	C13	1.498301
C11	C12	1.497998
C12	H36	1.089174
C12	H38	1.092808
C12	H37	1.092838
C13	H41	1.088257
C13	H40	1.093046
C13	H39	1.092936
C14	H42	1.089953
C14	C15	1.502212
C14	H43	1.090537
C15	C16	1.390731
C15	C17	1.389224
C16	C18	1.387810
C16	H44	1.083835
C17	H45	1.081285
C17	C19	1.387172
C18	C20	1.388530
C19	C20	1.384586
C19	H46	1.081939
C20	H47	1.082008
C21	C22	1.389696
C21	C23	1.386013
C22	C24	1.385415
C22	H48	1.082407
C23	H49	1.081871
C23	C25	1.387263
C24	C26	1.387810
C24	H50	1.082069
C25	H51	1.081771
C25	C26	1.386331
C26	H52	1.081514

Total SCF energy

	Value	Units
Total Energy	-1117.84456334	Eh
Nuclear Repulsion	2280.45224289	Eh
Electronic Energy	-3398.29680623	Eh
One Electron Energy	-6049.32660481	Eh
Two Electron Energy	2651.02979858	Eh
Potential Energy	-2230.71347401	Eh
Kinetic Energy	1112.86891067	Eh
Virial Ratio	2.00447101
Dispersion correction	-0.026976281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.28868	30.57928	-0.70940
y	0.49543	0.39809	0.89352
z	3.13274	-3.23389	-0.10115
μ [Debye]			2.91128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84456334	Eh
Final Single Point Energy	-1117.87153962
Nuclear Repulsion	2280.45224289	Eh
Dispersion correction	-0.026976281	Eh

Report data

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