Resmethrin_RR_CONF106_octanol

Title:	Resmethrin_RR_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445449
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_CONF106_octanol
O	1.585849	-1.949974	-0.343645
O	0.817601	-0.696516	-2.029164
O	-2.319541	-2.793016	1.321662
C	1.630981	1.500899	0.143752
C	2.458068	1.585489	-1.096882
C	2.301590	0.249808	-0.410047
C	2.197259	2.014925	1.444340
C	0.132660	1.662169	0.044330
C	3.782893	2.260255	-1.128964
C	1.492755	-0.815052	-1.032960
C	4.806567	1.888343	-1.901996
C	6.102660	2.640076	-1.903970
C	4.753431	0.711039	-2.826158
C	0.714544	-3.038798	-0.698241
C	-0.645377	-2.823006	-0.134098
C	-1.734125	-2.072481	-0.686954
C	-1.069091	-3.234836	1.084556
C	-2.719539	-2.081921	0.240778
C	-4.028796	-1.381656	0.325840
C	-3.871452	-0.047779	1.019513
C	-3.789219	0.027818	2.407775
C	-3.743583	1.121924	0.276032
C	-3.578641	1.246137	3.038187
C	-3.536838	2.342737	0.904545
C	-3.448907	2.407802	2.288295
H	1.878465	1.673960	-2.012951
H	3.144767	-0.105751	0.172622
H	2.021985	3.088362	1.545491
H	3.270378	1.844058	1.532141
H	1.715223	1.523039	2.291553
H	-0.138069	2.705475	0.218746
H	-0.377430	1.061060	0.799896
H	-0.265474	1.384727	-0.929873
H	3.903753	3.135385	-0.496139
H	6.319377	3.047056	-2.895360
H	6.101445	3.467538	-1.194346
H	6.938316	1.981377	-1.652941
H	5.531668	-0.014566	-2.574195
H	3.796171	0.192780	-2.812063
H	4.947713	1.022305	-3.856129
H	1.179839	-3.917926	-0.255459
H	0.691463	-3.178599	-1.779288
H	-1.772381	-1.583057	-1.646581
H	-0.606125	-3.830215	1.856715
H	-4.756848	-2.003789	0.851914
H	-4.408012	-1.231685	-0.685581
H	-3.890915	-0.871702	3.003728
H	-3.805441	1.078119	-0.805259
H	-3.515495	1.288162	4.118273
H	-3.443520	3.243603	0.311173
H	-3.284626	3.358111	2.780071

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	1.438905
O1	C10	1.331116
O2	C10	1.209258
O3	C17	1.347238
O3	C18	1.354240
C4	C6	1.523692
C4	C5	1.493453
C4	C7	1.508782
C4	C8	1.510251
C5	C9	1.487111
C5	H26	1.087635
C5	C6	1.510057
C6	H27	1.084838
C6	C10	1.475182
C7	H30	1.091824
C7	H28	1.092346
C7	H29	1.090178
C8	H32	1.091972
C8	H33	1.088373
C8	H31	1.091880
C9	H34	1.086705
C9	C11	1.335592
C11	C12	1.498320
C11	C13	1.497646
C12	H35	1.093368
C12	H37	1.093262
C12	H36	1.090074
C13	H40	1.093377
C13	H38	1.093454
C13	H39	1.088640
C14	H42	1.090293
C14	H41	1.088771
C14	C15	1.488022
C15	C16	1.433286
C15	C17	1.354347
C16	H43	1.077907
C16	C18	1.353446
C17	H44	1.079372
C18	C19	1.487199
C19	H45	1.092640
C19	H46	1.090536
C19	C20	1.511677
C20	C21	1.392749
C20	C22	1.391876
C21	C23	1.387827
C21	H47	1.083807
C22	H48	1.083944
C22	C24	1.388581
C23	H49	1.082746
C23	C25	1.388753
C24	C25	1.388067
C24	H50	1.082755
C25	H51	1.082552

Solvation input


CPCM Dielectric	-0.02377248Eh
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	-1079.75206005	Eh
Nuclear Repulsion	2163.93349200	Eh
Electronic Energy	-3243.68555205	Eh
One Electron Energy	-5767.44850848	Eh
Two Electron Energy	2523.76295643	Eh
Potential Energy	-2154.61197713	Eh
Kinetic Energy	1074.85991708	Eh
Virial Ratio	2.00455142
Dispersion correction	-0.025860661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.78435	-19.37697	0.40738
y	16.74441	-16.81966	-0.07525
z	-3.57349	4.17586	0.60237
μ [Debye]			1.85824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75206005	Eh
Final Single Point Energy	-1079.77792071
CPCM Dielectric	-0.02377248	Eh
Nuclear Repulsion	2163.933492	Eh
Dispersion correction	-0.025860661	Eh

Report data

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