Phenothrin_RR_CONF18_octanol

Title:	Phenothrin_RR_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417454
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_RR_CONF18_octanol
O	0.701592	-2.292666	-1.287479
O	0.180078	-2.381412	0.882926
O	3.029362	2.084911	-0.157124
C	-2.754212	-2.370019	-0.282265
C	-2.406756	-1.002668	0.225697
C	-1.462981	-1.703416	-0.726818
C	-3.818558	-2.507626	-1.343046
C	-2.730669	-3.526844	0.685314
C	-3.105023	0.218367	-0.237220
C	-0.140632	-2.155873	-0.259024
C	-3.875518	1.011921	0.512317
C	-4.499650	2.245979	-0.065004
C	-4.176351	0.772574	1.959682
C	2.046740	-2.659617	-0.996351
C	2.812309	-1.567295	-0.301716
C	2.538696	-0.230658	-0.563330
C	3.832982	-1.899795	0.582565
C	3.265374	0.758850	0.085011
C	4.573986	-0.901645	1.196793
C	4.288194	0.435381	0.963287
C	1.743491	2.551494	-0.147873
C	1.434733	3.570502	-1.038499
C	0.787425	2.076171	0.743043
C	0.158949	4.116418	-1.036034
C	-0.485730	2.626653	0.727743
C	-0.808907	3.644179	-0.160244
H	-2.067905	-0.989384	1.257087
H	-1.471198	-1.343291	-1.750201
H	-4.812333	-2.502528	-0.889946
H	-3.705541	-3.451216	-1.880588
H	-3.787219	-1.704431	-2.078672
H	-3.727807	-3.668435	1.107552
H	-2.045963	-3.379059	1.517451
H	-2.454590	-4.456230	0.182290
H	-2.964194	0.487122	-1.280447
H	-5.589974	2.211039	0.012192
H	-4.240904	2.387027	-1.114637
H	-4.182789	3.138090	0.482921
H	-5.256136	0.707314	2.118467
H	-3.828528	1.607764	2.573660
H	-3.732813	-0.139719	2.354200
H	2.489297	-2.871102	-1.970783
H	2.081376	-3.583466	-0.414570
H	1.757521	0.046647	-1.261529
H	4.044803	-2.940492	0.795798
H	5.366881	-1.164811	1.884775
H	4.847496	1.218848	1.458719
H	2.190128	3.934019	-1.724201
H	1.024396	1.287239	1.445827
H	-0.078630	4.911254	-1.731439
H	-1.227180	2.256985	1.424229
H	-1.804140	4.068989	-0.165769

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	1.336328
O1	C14	1.424371
O2	C10	1.207383
O3	C18	1.368491
O3	C21	1.367936
C4	C5	1.499467
C4	C8	1.508313
C4	C6	1.519626
C4	C7	1.508981
C5	H27	1.085708
C5	C6	1.512959
C5	C9	1.480809
C6	H28	1.084929
C6	C10	1.473823
C7	H30	1.091827
C7	H29	1.092206
C7	H31	1.089610
C8	H32	1.092070
C8	H34	1.092250
C8	H33	1.087711
C9	H35	1.086455
C9	C11	1.336112
C11	C13	1.497549
C11	C12	1.498579
C12	H38	1.093839
C12	H37	1.090217
C12	H36	1.093612
C13	H41	1.088416
C13	H39	1.093347
C13	H40	1.093386
C14	H42	1.090917
C14	H43	1.092321
C14	C15	1.503922
C15	C16	1.389210
C15	C17	1.390785
C16	H44	1.083796
C16	C18	1.388356
C17	H45	1.083230
C17	C19	1.386602
C18	C20	1.386420
C19	H46	1.082247
C19	C20	1.387026
C20	H47	1.082632
C21	C22	1.388137
C21	C23	1.390585
C22	C24	1.387680
C22	H48	1.083030
C23	H49	1.082809
C23	C25	1.387151
C24	C26	1.388079
C24	H50	1.082495
C25	C26	1.388641
C25	H51	1.082356
C26	H52	1.082120

Solvation input


CPCM Dielectric	-0.02581791Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86994952	Eh
Nuclear Repulsion	2328.17817529	Eh
Electronic Energy	-3446.04812480	Eh
One Electron Energy	-6146.16920531	Eh
Two Electron Energy	2700.12108051	Eh
Potential Energy	-2230.68194737	Eh
Kinetic Energy	1112.81199785	Eh
Virial Ratio	2.00454520
Dispersion correction	-0.027590547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.76829	29.87985	-0.88843
y	-3.49607	3.25066	-0.24541
z	2.22103	-2.85303	-0.63200
μ [Debye]			2.84063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86994952	Eh
Final Single Point Energy	-1117.89754007
CPCM Dielectric	-0.02581791	Eh
Nuclear Repulsion	2328.17817529	Eh
Dispersion correction	-0.027590547	Eh

Report data

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