Resmethrin_RS_CONF954_octanol

Title:	Resmethrin_RS_CONF954_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408933
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_RS_CONF954_octanol
O	1.164471	0.674377	0.033282
O	3.264487	1.264908	0.503850
O	-2.948624	1.630795	1.060314
C	4.112575	-1.172175	-1.240449
C	3.835629	-1.749366	0.103543
C	2.798775	-0.838840	-0.562098
C	5.187285	-0.129891	-1.428325
C	3.986927	-2.099791	-2.426608
C	4.582756	-1.347025	1.321910
C	2.483478	0.468696	0.038149
C	4.082390	-1.379796	2.559264
C	4.906970	-1.007114	3.752793
C	2.658848	-1.747524	2.850783
C	0.675283	1.869821	0.659566
C	-0.803438	1.850942	0.544390
C	-1.592843	2.088821	-0.626900
C	-1.687314	1.577020	1.531348
C	-2.886517	1.942590	-0.256197
C	-4.169389	2.015306	-1.000926
C	-4.793505	0.653085	-1.200462
C	-5.972743	0.301884	-0.553564
C	-4.182112	-0.280534	-2.035027
C	-6.535144	-0.955856	-0.738798
C	-4.740941	-1.535342	-2.222995
C	-5.921679	-1.877433	-1.574282
H	3.512020	-2.787486	0.103151
H	1.930328	-1.352053	-0.958399
H	4.940796	0.528804	-2.263252
H	5.358221	0.494013	-0.555984
H	6.131513	-0.622184	-1.670215
H	4.927699	-2.626008	-2.602099
H	3.211252	-2.852469	-2.278040
H	3.743155	-1.545710	-3.335398
H	5.615415	-1.038107	1.186824
H	4.974159	-1.841329	4.456182
H	4.451996	-0.178085	4.301750
H	5.920826	-0.714049	3.480231
H	2.181429	-2.294365	2.038787
H	2.061457	-0.849471	3.036854
H	2.586813	-2.358299	3.753261
H	1.095830	2.748113	0.164847
H	0.979338	1.894699	1.708486
H	-1.236275	2.337704	-1.614554
H	-1.563065	1.342292	2.577570
H	-3.968050	2.479978	-1.968009
H	-4.870713	2.670761	-0.477642
H	-6.459335	1.016523	0.100008
H	-3.259923	-0.021293	-2.543185
H	-7.454688	-1.214096	-0.228726
H	-4.256054	-2.247462	-2.878887
H	-6.359235	-2.856675	-1.721229

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	1.435487
O1	C10	1.334956
O2	C10	1.208638
O3	C17	1.347467
O3	C18	1.354354
C4	C7	1.508859
C4	C6	1.515699
C4	C5	1.488678
C4	C8	1.511037
C5	C9	1.484754
C5	H26	1.087390
C5	C6	1.532058
C6	H27	1.083809
C6	C10	1.472874
C7	H29	1.086027
C7	H30	1.091984
C7	H28	1.091668
C8	H31	1.092132
C8	H33	1.091939
C8	H32	1.090994
C9	C11	1.335097
C9	H34	1.086307
C11	C13	1.498893
C11	C12	1.497777
C12	H37	1.089991
C12	H36	1.093455
C12	H35	1.093245
C13	H38	1.089175
C13	H40	1.092109
C13	H39	1.094531
C14	H41	1.092247
C14	C15	1.483320
C14	H42	1.092383
C15	C17	1.352907
C15	C16	1.432364
C16	C18	1.353660
C16	H43	1.079140
C17	H44	1.079405
C18	C19	1.485150
C19	H45	1.091653
C19	H46	1.093299
C19	C20	1.511616
C20	C21	1.390116
C20	C22	1.393537
C21	H47	1.083807
C21	C23	1.390150
C22	H48	1.084372
C22	C24	1.386422
C23	H49	1.082785
C23	C25	1.386967
C24	H50	1.082786
C24	C25	1.389963
C25	H51	1.082573

Solvation input


CPCM Dielectric	-0.02751493Eh
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	-1079.75154547	Eh
Nuclear Repulsion	2064.30038081	Eh
Electronic Energy	-3144.05192628	Eh
One Electron Energy	-5567.88039296	Eh
Two Electron Energy	2423.82846668	Eh
Potential Energy	-2154.61004207	Eh
Kinetic Energy	1074.85849660	Eh
Virial Ratio	2.00455227
Dispersion correction	-0.022671887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.69701	-23.36087	-0.66386
y	-11.45018	10.92476	-0.52541
z	1.91899	-2.28509	-0.36610
μ [Debye]			2.34453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75154547	Eh
Final Single Point Energy	-1079.77421735
CPCM Dielectric	-0.02751493	Eh
Nuclear Repulsion	2064.30038081	Eh
Dispersion correction	-0.022671887	Eh

Report data

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