Resmethrin_RR_CONF461_octanol

Title:	Resmethrin_RR_CONF461_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445328
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_CONF461_octanol
O	0.852297	-0.868057	-1.527748
O	1.001590	1.193614	-0.673351
O	-1.257928	-1.728873	2.000419
C	3.911187	0.141303	0.014309
C	3.955606	1.114039	-1.126608
C	2.986539	-0.051135	-1.176647
C	5.002739	-0.890209	0.169095
C	3.368207	0.620254	1.338097
C	5.064351	1.164136	-2.099395
C	1.534898	0.190991	-1.083250
C	5.667355	2.260995	-2.570523
C	6.772016	2.151447	-3.579089
C	5.327394	3.665947	-2.176999
C	-0.571126	-0.815651	-1.486131
C	-1.094154	-1.110535	-0.123342
C	-2.456048	-0.979000	0.299523
C	-0.415725	-1.572541	0.950648
C	-2.494864	-1.368594	1.596589
C	-3.590664	-1.472749	2.598652
C	-4.873117	-0.882504	2.079632
C	-5.067476	0.496795	2.094887
C	-5.872918	-1.694283	1.554632
C	-6.238120	1.052461	1.600565
C	-7.047802	-1.141540	1.060627
C	-7.233580	0.233242	1.082657
H	3.481312	2.064186	-0.905226
H	3.260565	-0.874380	-1.827739
H	5.869185	-0.459267	0.675240
H	5.342867	-1.298504	-0.781793
H	4.650262	-1.727102	0.775452
H	4.187511	0.995697	1.954703
H	2.895020	-0.196359	1.888246
H	2.641758	1.424416	1.241274
H	5.411094	0.205169	-2.473818
H	6.976318	1.117840	-3.858891
H	6.527265	2.703687	-4.490759
H	7.699376	2.586397	-3.196356
H	4.578937	3.737218	-1.389909
H	6.220213	4.192687	-1.829803
H	4.957043	4.229201	-3.038286
H	-0.903860	-1.573691	-2.197063
H	-0.940525	0.147230	-1.846731
H	-3.287212	-0.633111	-0.294803
H	0.619369	-1.822809	1.124399
H	-3.290378	-0.961763	3.518633
H	-3.744887	-2.522094	2.868489
H	-4.294862	1.141529	2.498139
H	-5.734652	-2.769087	1.533769
H	-6.375168	2.126231	1.622063
H	-7.819142	-1.787267	0.660221
H	-8.149902	0.665212	0.700947

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	1.424995
O1	C10	1.336078
O2	C10	1.207347
O3	C18	1.350145
O3	C17	1.354904
C4	C5	1.499960
C4	C7	1.509789
C4	C6	1.519994
C4	C8	1.508853
C5	H26	1.084778
C5	C9	1.475852
C5	C6	1.516320
C6	C10	1.474656
C6	H27	1.084778
C7	H28	1.092073
C7	H30	1.091924
C7	H29	1.089302
C8	H31	1.091980
C8	H32	1.092441
C8	H33	1.088016
C9	C11	1.337414
C9	H34	1.086297
C11	C13	1.498107
C11	C12	1.499827
C12	H37	1.093464
C12	H35	1.090125
C12	H36	1.093624
C13	H38	1.088475
C13	H39	1.093218
C13	H40	1.093723
C14	H42	1.092533
C14	H41	1.091220
C14	C15	1.489197
C15	C16	1.432086
C15	C17	1.351729
C16	H43	1.078748
C16	C18	1.354869
C17	H44	1.079001
C18	C19	1.488542
C19	H46	1.094405
C19	C20	1.504146
C19	H45	1.094369
C20	C21	1.393009
C20	C22	1.390760
C21	C23	1.386913
C21	H47	1.084079
C22	H48	1.083862
C22	C24	1.389215
C23	H49	1.082694
C23	C25	1.389348
C24	H50	1.082707
C24	C25	1.387452
C25	H51	1.082565

Solvation input


CPCM Dielectric	-0.02630807Eh
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	-1079.75440131	Eh
Nuclear Repulsion	2033.09204059	Eh
Electronic Energy	-3112.84644189	Eh
One Electron Energy	-5505.27431739	Eh
Two Electron Energy	2392.42787550	Eh
Potential Energy	-2154.59635506	Eh
Kinetic Energy	1074.84195376	Eh
Virial Ratio	2.00457039
Dispersion correction	-0.022199005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.87359	-28.57660	0.29699
y	9.90469	-10.48896	-0.58427
z	-6.77193	6.40574	-0.36620
μ [Debye]			1.90833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75440131	Eh
Final Single Point Energy	-1079.77660031
CPCM Dielectric	-0.02630807	Eh
Nuclear Repulsion	2033.09204059	Eh
Dispersion correction	-0.022199005	Eh

Report data

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