Resmethrin_RR_CONF1055_octanol

Title:	Resmethrin_RR_CONF1055_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462877
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF1055_octanol
O	0.643272	-0.423558	-0.770130
O	1.825325	-0.090265	-2.632935
O	-2.579649	-2.904089	0.750032
C	3.440887	1.878974	-0.785876
C	4.179354	0.580553	-0.903396
C	2.712571	0.576474	-0.508473
C	3.681638	2.765339	0.412428
C	3.161729	2.662379	-2.044490
C	5.178770	0.129793	0.085390
C	1.713026	0.007624	-1.432258
C	6.392853	-0.367001	-0.174363
C	7.291221	-0.813423	0.940200
C	6.979035	-0.527584	-1.543780
C	-0.391676	-1.072627	-1.529218
C	-1.409812	-1.558116	-0.565954
C	-2.420020	-0.793769	0.103763
C	-1.559086	-2.828850	-0.127424
C	-3.100102	-1.661366	0.890054
C	-4.236522	-1.510444	1.839790
C	-4.968051	-0.213729	1.625589
C	-5.936609	-0.112460	0.629695
C	-4.677002	0.908709	2.393587
C	-6.606013	1.082340	0.411251
C	-5.343158	2.108297	2.175410
C	-6.309837	2.198225	1.184083
H	4.357589	0.270526	-1.927668
H	2.506315	0.389000	0.539719
H	2.848642	3.457986	0.548184
H	4.585780	3.361212	0.269849
H	3.796324	2.207661	1.341275
H	2.230201	3.225851	-1.955913
H	3.094942	2.040127	-2.933807
H	3.964293	3.383823	-2.211198
H	4.880018	0.200960	1.127526
H	7.569216	-1.864273	0.821252
H	8.226572	-0.247066	0.945193
H	6.824893	-0.699709	1.918954
H	7.228771	-1.573531	-1.736946
H	6.327067	-0.187203	-2.345314
H	7.915099	0.030805	-1.623066
H	0.027726	-1.905560	-2.097179
H	-0.826375	-0.364399	-2.237738
H	-2.608924	0.263215	-0.001431
H	-1.039750	-3.747360	-0.354843
H	-3.868171	-1.567122	2.869070
H	-4.924747	-2.351178	1.714815
H	-6.172018	-0.978995	0.022381
H	-3.925447	0.845072	3.172049
H	-7.360360	1.142821	-0.363079
H	-5.107618	2.972235	2.783941
H	-6.832316	3.131238	1.015611

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	1.329927
O1	C14	1.438271
O2	C10	1.209884
O3	C18	1.354562
O3	C17	1.348013
C4	C6	1.517861
C4	C5	1.498346
C4	C8	1.508563
C4	C7	1.509813
C5	H26	1.084904
C5	C6	1.519024
C5	C9	1.476386
C6	C10	1.475147
C6	H27	1.084617
C7	H29	1.092184
C7	H30	1.089456
C7	H28	1.091820
C8	H31	1.092287
C8	H32	1.087448
C8	H33	1.091962
C9	H34	1.086446
C9	C11	1.337263
C11	C13	1.498232
C11	C12	1.499536
C12	H36	1.093465
C12	H35	1.093488
C12	H37	1.090116
C13	H40	1.092840
C13	H38	1.092560
C13	H39	1.087832
C14	H41	1.091904
C14	C15	1.483300
C14	H42	1.092040
C15	C16	1.432923
C15	C17	1.352537
C16	C18	1.354064
C16	H43	1.078872
C17	H44	1.079393
C18	C19	1.488700
C19	H45	1.094674
C19	H46	1.093666
C19	C20	1.504156
C20	C22	1.390826
C20	C21	1.392898
C21	C23	1.386855
C21	H47	1.084034
C22	H48	1.083922
C22	C24	1.389380
C23	C25	1.389312
C23	H49	1.082721
C24	C25	1.387546
C24	H50	1.082672
C25	H51	1.082534

Solvation input


CPCM Dielectric	-0.02555696Eh
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	-1079.75553568	Eh
Nuclear Repulsion	2006.24077114	Eh
Electronic Energy	-3085.99630682	Eh
One Electron Energy	-5451.37437901	Eh
Two Electron Energy	2365.37807219	Eh
Potential Energy	-2154.61298155	Eh
Kinetic Energy	1074.85744587	Eh
Virial Ratio	2.00455697
Dispersion correction	-0.020951056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.23697	-31.28129	-0.04432
y	10.81183	-10.60112	0.21070
z	-0.24648	1.17414	0.92765
μ [Debye]			2.42059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75553568	Eh
Final Single Point Energy	-1079.77648673
CPCM Dielectric	-0.02555696	Eh
Nuclear Repulsion	2006.24077114	Eh
Dispersion correction	-0.020951056	Eh

Report data

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