Resmethrin_RR_CONF455_octanol

Title:	Resmethrin_RR_CONF455_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445332
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_CONF455_octanol
O	1.216035	-1.637636	-1.219716
O	0.777513	0.492469	-1.740149
O	-2.363774	-2.445041	1.363620
C	3.341920	0.889757	0.064424
C	3.647771	1.154348	-1.379433
C	2.963189	-0.133473	-0.997815
C	4.470239	0.491042	0.983082
C	2.283504	1.720577	0.746295
C	5.032600	1.118357	-1.910673
C	1.550896	-0.357017	-1.363189
C	5.779038	2.194668	-2.173031
C	7.168899	2.064453	-2.717755
C	5.318521	3.601673	-1.944937
C	-0.136973	-2.026643	-1.503666
C	-1.010777	-1.891558	-0.307461
C	-1.395382	-0.703638	0.399489
C	-1.628196	-2.910935	0.333850
C	-2.211209	-1.100752	1.403515
C	-2.970512	-0.352548	2.439829
C	-4.426300	-0.198855	2.066385
C	-4.855938	0.923654	1.363696
C	-5.352823	-1.188535	2.381846
C	-6.184387	1.056822	0.984787
C	-6.681901	-1.059498	2.001229
C	-7.101520	0.063522	1.300743
H	2.990995	1.885884	-1.841527
H	3.575799	-1.029129	-0.998659
H	5.196052	-0.162115	0.499228
H	4.086771	-0.033140	1.860732
H	5.006473	1.375425	1.334905
H	1.763863	1.146495	1.516953
H	1.537168	2.114598	0.059511
H	2.751499	2.576297	1.237729
H	5.462737	0.137563	-2.093600
H	7.898949	2.518422	-2.042028
H	7.456053	1.024259	-2.872182
H	7.268294	2.586552	-3.673219
H	5.984471	4.111853	-1.243623
H	5.351529	4.178646	-2.872880
H	4.308290	3.668759	-1.544405
H	-0.076297	-3.071434	-1.806643
H	-0.523601	-1.457694	-2.350305
H	-1.111741	0.313894	0.185916
H	-1.636846	-3.977734	0.170501
H	-2.509792	0.629836	2.551408
H	-2.880532	-0.857002	3.405380
H	-4.144825	1.702347	1.112660
H	-5.035971	-2.066319	2.933004
H	-6.503339	1.938686	0.443447
H	-7.391267	-1.837706	2.252985
H	-8.138219	0.165990	1.006334

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	1.331428
O1	C14	1.436170
O2	C10	1.209068
O3	C18	1.353507
O3	C17	1.348539
C4	C6	1.522757
C4	C7	1.508645
C4	C5	1.499425
C4	C8	1.508461
C5	C6	1.507570
C5	C9	1.483665
C5	H26	1.086292
C6	C10	1.475819
C6	H27	1.085123
C7	H30	1.092456
C7	H29	1.091826
C7	H28	1.089740
C8	H33	1.092146
C8	H32	1.088091
C8	H31	1.092479
C9	H34	1.086479
C9	C11	1.335832
C11	C12	1.498464
C11	C13	1.497921
C12	H37	1.093334
C12	H35	1.093466
C12	H36	1.090096
C13	H39	1.093191
C13	H38	1.093442
C13	H40	1.088804
C14	H42	1.090863
C14	H41	1.089525
C14	C15	1.487511
C15	C17	1.353372
C15	C16	1.434870
C16	H43	1.077700
C16	C18	1.353271
C17	H44	1.079267
C18	C19	1.486707
C19	H46	1.093096
C19	C20	1.510762
C19	H45	1.090775
C20	C21	1.392260
C20	C22	1.391915
C21	H47	1.084003
C21	C23	1.387834
C22	H48	1.083824
C22	C24	1.388513
C23	H49	1.082804
C23	C25	1.388383
C24	H50	1.082677
C24	C25	1.388501
C25	H51	1.082553

Solvation input


CPCM Dielectric	-0.02480033Eh
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	-1079.75397153	Eh
Nuclear Repulsion	2046.83011903	Eh
Electronic Energy	-3126.58409056	Eh
One Electron Energy	-5532.87617279	Eh
Two Electron Energy	2406.29208223	Eh
Potential Energy	-2154.61115578	Eh
Kinetic Energy	1074.85718425	Eh
Virial Ratio	2.00455576
Dispersion correction	-0.022715504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.05896	-28.30923	0.74974
y	16.40076	-16.58509	-0.18434
z	-2.45835	2.92251	0.46416
μ [Debye]			2.28978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75397153	Eh
Final Single Point Energy	-1079.77668704
CPCM Dielectric	-0.02480033	Eh
Nuclear Repulsion	2046.83011903	Eh
Dispersion correction	-0.022715504	Eh

Report data

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