Resmethrin_RS_CONF809_octanol

Title:	Resmethrin_RS_CONF809_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463418
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_RS_CONF809_octanol
O	2.200753	1.457662	0.247713
O	2.072472	1.935677	-1.925890
O	-2.022600	2.487482	-0.412499
C	3.819304	-1.000317	-0.421905
C	2.404047	-1.443678	-0.620763
C	2.902855	-0.179459	-1.311215
C	4.297999	-0.511874	0.922705
C	4.885236	-1.764989	-1.172794
C	1.368073	-1.408793	0.444430
C	2.359702	1.165785	-1.036501
C	1.280072	-2.289112	1.444773
C	0.175640	-2.206535	2.454120
C	2.248493	-3.412279	1.650600
C	1.496311	2.665645	0.583899
C	0.030474	2.476009	0.427425
C	-0.833884	1.725659	1.289803
C	-0.753059	2.906204	-0.588557
C	-2.066406	1.763847	0.732654
C	-3.364915	1.146955	1.102311
C	-3.766494	0.040721	0.153407
C	-4.930611	0.130838	-0.600767
C	-2.967574	-1.093398	0.019703
C	-5.294082	-0.891700	-1.469498
C	-3.326988	-2.115168	-0.845069
C	-4.493971	-2.017686	-1.594185
H	2.285761	-2.265983	-1.323104
H	3.087183	-0.295737	-2.372995
H	4.776320	-1.338504	1.452554
H	5.047910	0.273704	0.810028
H	3.507748	-0.134078	1.564303
H	5.767507	-1.144497	-1.343896
H	5.202877	-2.640950	-0.602726
H	4.531696	-2.113746	-2.144074
H	0.598136	-0.647248	0.371713
H	-0.457020	-3.097891	2.425731
H	-0.461935	-1.336668	2.294393
H	0.578035	-2.144988	3.469053
H	3.019776	-3.461339	0.883435
H	1.725369	-4.372633	1.658727
H	2.744551	-3.326719	2.621108
H	1.861219	3.506541	-0.006823
H	1.756326	2.849107	1.625372
H	-0.564673	1.226148	2.207775
H	-0.556234	3.502752	-1.465669
H	-4.150046	1.907172	1.134804
H	-3.269288	0.753291	2.116678
H	-5.561031	1.007829	-0.510733
H	-2.053217	-1.178021	0.596528
H	-6.204358	-0.805135	-2.049415
H	-2.694696	-2.989653	-0.934519
H	-4.776227	-2.815375	-2.269564

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	1.438222
O1	C10	1.326523
O2	C10	1.210887
O3	C18	1.355338
O3	C17	1.348354
C4	C6	1.518077
C4	C7	1.508543
C4	C5	1.496351
C4	C8	1.511545
C5	C9	1.486303
C5	H26	1.087869
C5	C6	1.524396
C6	H27	1.083916
C6	C10	1.476538
C7	H30	1.085760
C7	H29	1.091877
C7	H28	1.092176
C8	H31	1.092103
C8	H33	1.090874
C8	H32	1.092328
C9	H34	1.085376
C9	C11	1.335437
C11	C13	1.497233
C11	C12	1.498456
C12	H35	1.093426
C12	H37	1.093526
C12	H36	1.090267
C13	H38	1.088957
C13	H40	1.093289
C13	H39	1.093620
C14	H42	1.089005
C14	H41	1.090512
C14	C15	1.486312
C15	C17	1.353222
C15	C16	1.433121
C16	C18	1.353139
C16	H43	1.079193
C17	H44	1.078858
C18	C19	1.484361
C19	C20	1.511767
C19	H46	1.092271
C19	H45	1.093351
C20	C21	1.389988
C20	C22	1.393691
C21	H47	1.083812
C21	C23	1.390104
C22	H48	1.084406
C22	C24	1.386010
C23	C25	1.386928
C23	H49	1.082774
C24	C25	1.390154
C24	H50	1.082829
C25	H51	1.082642

Solvation input


CPCM Dielectric	-0.02648803Eh
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	-1079.74683832	Eh
Nuclear Repulsion	2202.86735602	Eh
Electronic Energy	-3282.61419434	Eh
One Electron Energy	-5844.76631902	Eh
Two Electron Energy	2562.15212468	Eh
Potential Energy	-2154.60971644	Eh
Kinetic Energy	1074.86287812	Eh
Virial Ratio	2.00454380
Dispersion correction	-0.027529485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.98457	-14.79221	0.19236
y	-19.47611	18.46653	-1.00958
z	9.86189	-8.31713	1.54476
μ [Debye]			4.71607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74683832	Eh
Final Single Point Energy	-1079.7743678
CPCM Dielectric	-0.02648803	Eh
Nuclear Repulsion	2202.86735602	Eh
Dispersion correction	-0.027529485	Eh

Report data

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