Resmethrin_RS_CONF6_octanol

Title:	Resmethrin_RS_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415780
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_CONF6_octanol
O	2.314667	1.362908	0.252836
O	2.112704	1.611239	-1.955631
O	-1.888161	2.008335	1.444004
C	4.143750	-1.009895	-0.249968
C	2.761350	-1.563828	-0.260051
C	3.108305	-0.362511	-1.151144
C	4.694024	-0.317912	0.973018
C	5.205150	-1.791848	-0.990907
C	1.846744	-1.473508	0.902695
C	2.472809	0.958825	-0.999205
C	0.519486	-1.586536	0.810209
C	-0.357099	-1.553713	2.022878
C	-0.172333	-1.735681	-0.515914
C	1.595292	2.580404	0.505798
C	0.130418	2.335288	0.582437
C	-0.806189	2.123978	-0.483087
C	-0.591850	2.246506	1.724130
C	-2.013635	1.928132	0.097576
C	-3.362654	1.620077	-0.449247
C	-3.659229	0.137874	-0.454884
C	-3.929502	-0.542590	0.730627
C	-3.641278	-0.579098	-1.647152
C	-4.167565	-1.909875	0.723379
C	-3.888141	-1.946023	-1.658646
C	-4.147342	-2.616995	-0.472254
H	2.628017	-2.464787	-0.855198
H	3.217242	-0.606014	-2.201797
H	5.436465	0.430424	0.689132
H	3.946263	0.174940	1.586900
H	5.198593	-1.052024	1.604896
H	5.641107	-2.555336	-0.343075
H	4.802902	-2.296475	-1.870389
H	6.014229	-1.138489	-1.324310
H	2.293820	-1.350469	1.884522
H	-0.946468	-2.471400	2.105468
H	-1.077439	-0.733489	1.967511
H	0.215877	-1.437982	2.943235
H	-1.251430	-1.830483	-0.398809
H	0.173202	-2.619713	-1.057945
H	0.012230	-0.877740	-1.167200
H	1.842825	3.334703	-0.241489
H	1.968128	2.929359	1.467794
H	-0.605895	2.121729	-1.542490
H	-0.326651	2.346258	2.765627
H	-3.413662	2.006371	-1.467804
H	-4.123135	2.153105	0.127833
H	-3.958404	-0.002038	1.669537
H	-3.434879	-0.064082	-2.578237
H	-4.374157	-2.423398	1.654080
H	-3.874837	-2.486742	-2.596633
H	-4.335823	-3.683010	-0.478250

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	1.436589
O1	C10	1.325103
O2	C10	1.212465
O3	C18	1.354638
O3	C17	1.347449
C4	C6	1.517686
C4	C7	1.509085
C4	C5	1.489286
C4	C8	1.512287
C5	C9	1.482107
C5	H26	1.087982
C5	C6	1.535444
C6	C10	1.474066
C6	H27	1.083989
C7	H29	1.085772
C7	H28	1.091704
C7	H30	1.092145
C8	H33	1.092083
C8	H31	1.092089
C8	H32	1.090844
C9	H34	1.085818
C9	C11	1.335269
C11	C12	1.496678
C11	C13	1.503150
C12	H36	1.093034
C12	H35	1.093767
C12	H37	1.090299
C13	H40	1.092840
C13	H38	1.089565
C13	H39	1.093025
C14	H42	1.089134
C14	C15	1.487216
C14	H41	1.090265
C15	C17	1.353889
C15	C16	1.434303
C16	C18	1.354050
C16	H43	1.078173
C17	H44	1.079350
C18	C19	1.487873
C19	C20	1.511593
C19	H45	1.090543
C19	H46	1.093376
C20	C21	1.393383
C20	C22	1.391357
C21	H47	1.083782
C21	C23	1.387874
C22	C24	1.389085
C22	H48	1.083864
C23	H49	1.082862
C23	C25	1.389232
C24	H50	1.082762
C24	C25	1.387413
C25	H51	1.082566

Solvation input


CPCM Dielectric	-0.02499978Eh
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	-1079.74708896	Eh
Nuclear Repulsion	2255.39163712	Eh
Electronic Energy	-3335.13872608	Eh
One Electron Energy	-5950.24635777	Eh
Two Electron Energy	2615.10763169	Eh
Potential Energy	-2154.60003577	Eh
Kinetic Energy	1074.85294681	Eh
Virial Ratio	2.00455331
Dispersion correction	-0.030555396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.89582	-10.92051	-0.02469
y	-13.92669	13.41271	-0.51398
z	2.54790	-1.67998	0.86791
μ [Debye]			2.56465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74708896	Eh
Final Single Point Energy	-1079.77764436
CPCM Dielectric	-0.02499978	Eh
Nuclear Repulsion	2255.39163712	Eh
Dispersion correction	-0.030555396	Eh

Report data

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