Phenothrin_RR_CONF263_gas

Title:	Phenothrin_RR_CONF263_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461565
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_CONF263_gas
O	-0.371804	-1.558343	-1.705837
O	-1.080088	0.070697	-0.343627
O	4.022500	1.743492	0.599143
C	-2.248653	-2.533290	1.078128
C	-3.328693	-1.646493	0.552764
C	-2.196870	-2.046524	-0.362316
C	-2.528045	-4.006270	1.254945
C	-1.285413	-1.981761	2.101056
C	-4.709457	-2.141724	0.314651
C	-1.189140	-1.046774	-0.773265
C	-5.530286	-1.699582	-0.638824
C	-6.923985	-2.232203	-0.779355
C	-5.142875	-0.646189	-1.630927
C	0.748070	-0.763448	-2.075144
C	1.775069	-0.689308	-0.977731
C	2.398054	0.518378	-0.701980
C	2.120871	-1.825980	-0.254442
C	3.353951	0.594920	0.303731
C	3.078125	-1.740578	0.743366
C	3.695119	-0.534424	1.033318
C	3.411637	2.958945	0.489413
C	4.185568	4.009599	0.017610
C	2.094996	3.173405	0.880463
C	3.639438	5.281059	-0.062188
C	1.559349	4.448361	0.784299
C	2.323839	5.506321	0.314020
H	-3.263427	-0.615420	0.892131
H	-2.412431	-2.804793	-1.106948
H	-1.599151	-4.577857	1.218735
H	-3.189374	-4.401968	0.484149
H	-2.994472	-4.198429	2.223614
H	-0.316342	-2.480812	2.038319
H	-1.679698	-2.150623	3.104849
H	-1.115399	-0.913554	1.989072
H	-5.080142	-2.897697	1.001174
H	-7.145492	-3.003153	-0.042367
H	-7.083201	-2.659713	-1.772509
H	-7.662010	-1.434657	-0.662889
H	-5.827468	0.203922	-1.576090
H	-5.210447	-1.030841	-2.651831
H	-4.133784	-0.268937	-1.480388
H	0.434516	0.239334	-2.374467
H	1.161585	-1.261625	-2.953346
H	2.121595	1.403630	-1.261349
H	1.640347	-2.773082	-0.462778
H	3.345088	-2.622655	1.310362
H	4.436143	-0.460218	1.818047
H	5.209956	3.824856	-0.277983
H	1.487945	2.357167	1.250554
H	4.246713	6.098110	-0.428681
H	0.533241	4.612119	1.085789
H	1.898276	6.498085	0.244228

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	1.341429
O1	C14	1.422098
O2	C10	1.202174
O3	C21	1.364742
O3	C18	1.361412
C4	C8	1.509436
C4	C7	1.509634
C4	C6	1.521349
C4	C5	1.492951
C5	H27	1.087447
C5	C9	1.486089
C5	C6	1.509443
C6	H28	1.084396
C6	C10	1.477802
C7	H30	1.089981
C7	H31	1.092153
C7	H29	1.091268
C8	H32	1.091827
C8	H34	1.087433
C8	H33	1.091593
C9	H35	1.086378
C9	C11	1.333553
C11	C13	1.497996
C11	C12	1.498610
C12	H37	1.092918
C12	H36	1.089303
C12	H38	1.092852
C13	H41	1.087771
C13	H39	1.092869
C13	H40	1.093054
C14	H42	1.092466
C14	H43	1.091061
C14	C15	1.504839
C15	C17	1.390953
C15	C16	1.386598
C16	H44	1.083049
C16	C18	1.389623
C17	C19	1.385370
C17	H45	1.082270
C18	C20	1.387123
C19	H46	1.082041
C19	C20	1.385482
C20	H47	1.081861
C21	C23	1.390128
C21	C22	1.387603
C22	H48	1.082070
C22	C24	1.386087
C23	C25	1.386246
C23	H49	1.082461
C24	C26	1.386750
C24	H50	1.081976
C25	H51	1.081948
C25	C26	1.387403
C26	H52	1.081467

Total SCF energy

	Value	Units
Total Energy	-1117.84651894	Eh
Nuclear Repulsion	2229.66994585	Eh
Electronic Energy	-3347.51646478	Eh
One Electron Energy	-5948.17407276	Eh
Two Electron Energy	2600.65760797	Eh
Potential Energy	-2230.70013656	Eh
Kinetic Energy	1112.85361763	Eh
Virial Ratio	2.00448658
Dispersion correction	-0.024931874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.18786	29.74147	-0.44638
y	-14.37771	13.88345	-0.49426
z	1.64356	-1.92878	-0.28521
μ [Debye]			1.84153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84651894	Eh
Final Single Point Energy	-1117.87145081
Nuclear Repulsion	2229.66994585	Eh
Dispersion correction	-0.024931874	Eh

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