Resmethrin_RR_CONF985_octanol

Title:	Resmethrin_RR_CONF985_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445222
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF985_octanol
O	1.844071	-1.786437	0.175688
O	3.074149	-2.671531	-1.471163
O	-2.380593	-2.317363	1.282008
C	3.943128	0.465527	0.123604
C	2.647410	0.896250	-0.500323
C	3.327137	-0.375900	-0.979635
C	5.223782	1.179880	-0.240133
C	3.933120	-0.003240	1.558897
C	2.547749	2.050397	-1.415104
C	2.750572	-1.724212	-0.792095
C	1.592803	2.987709	-1.424875
C	1.637078	4.111984	-2.416692
C	0.421643	3.039996	-0.490485
C	1.110478	-2.996734	0.413945
C	-0.323941	-2.629958	0.513802
C	-1.112385	-2.001056	-0.503441
C	-1.149992	-2.791487	1.571914
C	-2.349410	-1.832852	0.018052
C	-3.581114	-1.186983	-0.501105
C	-3.884560	0.110694	0.211292
C	-2.999874	1.183208	0.116676
C	-5.035835	0.257181	0.975556
C	-3.261942	2.376332	0.771439
C	-5.303069	1.453058	1.631742
C	-4.417239	2.515309	1.531885
H	1.782836	0.729830	0.131751
H	3.846339	-0.302070	-1.929253
H	6.087161	0.552573	-0.009281
H	5.324795	2.102938	0.334696
H	5.285243	1.438592	-1.296455
H	4.671915	-0.790958	1.721796
H	2.965366	-0.374638	1.887850
H	4.197390	0.830026	2.213510
H	3.338951	2.139168	-2.154200
H	0.745742	4.113744	-3.050227
H	1.655683	5.081228	-1.910653
H	2.510156	4.057555	-3.067180
H	0.349544	2.186162	0.180432
H	0.464542	3.940865	0.127817
H	-0.512742	3.101662	-1.054736
H	1.472664	-3.441065	1.342712
H	1.280949	-3.711319	-0.391373
H	-0.790381	-1.706463	-1.490437
H	-1.009315	-3.217840	2.553403
H	-4.433375	-1.865975	-0.414615
H	-3.434241	-1.003228	-1.567483
H	-2.096169	1.081668	-0.473965
H	-5.731854	-0.569346	1.059234
H	-2.564282	3.200719	0.687763
H	-6.204866	1.551732	2.222717
H	-4.623695	3.447020	2.042958

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	1.435181
O1	C10	1.327486
O2	C10	1.209648
O3	C17	1.350266
O3	C18	1.353997
C4	C6	1.518085
C4	C8	1.509937
C4	C5	1.501230
C4	C7	1.510854
C5	H26	1.083836
C5	C9	1.476080
C5	C6	1.519913
C6	H27	1.084802
C6	C10	1.478358
C7	H28	1.091893
C7	H30	1.089278
C7	H29	1.092093
C8	H32	1.087518
C8	H31	1.092178
C8	H33	1.092103
C9	H34	1.086344
C9	C11	1.338122
C11	C12	1.499885
C11	C13	1.499145
C12	H35	1.093549
C12	H37	1.090120
C12	H36	1.093552
C13	H38	1.088283
C13	H39	1.093482
C13	H40	1.093278
C14	H41	1.091429
C14	H42	1.090059
C14	C15	1.483932
C15	C17	1.352055
C15	C16	1.432461
C16	C18	1.352952
C16	H43	1.079182
C17	H44	1.079300
C18	C19	1.484509
C19	C20	1.511143
C19	H46	1.092016
C19	H45	1.093096
C20	C22	1.389601
C20	C21	1.393524
C21	H47	1.084366
C21	C23	1.385979
C22	C24	1.390006
C22	H48	1.083786
C23	H49	1.083211
C23	C25	1.390073
C24	H50	1.082694
C24	C25	1.386738
C25	H51	1.082546

Solvation input


CPCM Dielectric	-0.02705150Eh
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	-1079.75152894	Eh
Nuclear Repulsion	2133.26794409	Eh
Electronic Energy	-3213.01947302	Eh
One Electron Energy	-5704.99496615	Eh
Two Electron Energy	2491.97549312	Eh
Potential Energy	-2154.60344879	Eh
Kinetic Energy	1074.85191986	Eh
Virial Ratio	2.00455840
Dispersion correction	-0.024022941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.43778	-13.98572	-0.54794
y	21.11630	-20.09879	1.01751
z	-2.12953	2.76398	0.63445
μ [Debye]			3.35102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75152894	Eh
Final Single Point Energy	-1079.77555188
CPCM Dielectric	-0.0270515	Eh
Nuclear Repulsion	2133.26794409	Eh
Dispersion correction	-0.024022941	Eh

Report data

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