Resmethrin_RR_CONF274_octanol

Title:	Resmethrin_RR_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462948
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_CONF274_octanol
O	1.591845	-1.847922	0.411515
O	1.401186	-1.278154	-1.742066
O	-2.719944	-2.158783	-0.365542
C	2.049721	1.561356	-0.541617
C	3.252854	1.012924	-1.249678
C	2.549779	0.162841	-0.214732
C	2.240563	2.596345	0.540592
C	0.779683	1.761759	-1.330841
C	4.620242	1.503130	-0.971852
C	1.795865	-1.036837	-0.624941
C	5.459030	2.049120	-1.858184
C	6.821133	2.516315	-1.440725
C	5.143329	2.263877	-3.306759
C	0.793660	-3.023554	0.195539
C	-0.657365	-2.701379	0.242563
C	-1.468830	-2.554068	1.413930
C	-1.477629	-2.444539	-0.803698
C	-2.710423	-2.226992	0.986838
C	-3.974026	-1.908198	1.698147
C	-4.311453	-0.437200	1.626106
C	-3.574296	0.485095	2.365758
C	-5.339443	0.024279	0.812268
C	-3.864047	1.839264	2.298812
C	-5.631410	1.381372	0.741454
C	-4.895135	2.292084	1.484315
H	3.058561	0.713147	-2.274098
H	3.041235	0.074805	0.748282
H	2.364856	3.589320	0.103100
H	3.110693	2.400130	1.165989
H	1.366938	2.630816	1.194743
H	0.690272	1.091675	-2.182945
H	0.749828	2.782469	-1.718026
H	-0.102719	1.626125	-0.701427
H	4.960329	1.413249	0.056053
H	7.604311	2.006488	-2.008408
H	6.946484	3.584809	-1.636169
H	7.010049	2.345097	-0.380847
H	5.192181	3.327783	-3.553745
H	5.881461	1.768595	-3.942738
H	4.158472	1.906345	-3.600487
H	1.065195	-3.693767	1.009755
H	1.067752	-3.508420	-0.741893
H	-1.161249	-2.681464	2.440433
H	-1.325410	-2.438985	-1.871632
H	-3.856638	-2.214615	2.739047
H	-4.797105	-2.499041	1.287783
H	-2.766687	0.139258	3.001217
H	-5.921266	-0.681412	0.230959
H	-3.286017	2.542779	2.884714
H	-6.437090	1.725314	0.105254
H	-5.123677	3.348902	1.432359

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	1.437308
O1	C10	1.331812
O2	C10	1.209121
O3	C17	1.347955
O3	C18	1.354132
C4	C6	1.520775
C4	C5	1.499886
C4	C7	1.509569
C4	C8	1.508653
C5	H26	1.084920
C5	C9	1.478932
C5	C6	1.512636
C6	H27	1.084747
C6	C10	1.475088
C7	H28	1.092176
C7	H30	1.091935
C7	H29	1.089380
C8	H31	1.087699
C8	H32	1.092086
C8	H33	1.092333
C9	H34	1.086428
C9	C11	1.336882
C11	C12	1.499289
C11	C13	1.498051
C12	H37	1.090113
C12	H36	1.093431
C12	H35	1.093415
C13	H39	1.092983
C13	H38	1.093291
C13	H40	1.088140
C14	H41	1.088974
C14	H42	1.090413
C14	C15	1.487105
C15	C17	1.354054
C15	C16	1.432577
C16	H43	1.079141
C16	C18	1.353122
C17	H44	1.078742
C18	C19	1.484683
C19	H46	1.093139
C19	H45	1.091395
C19	C20	1.510921
C20	C22	1.389985
C20	C21	1.393239
C21	H47	1.084271
C21	C23	1.386438
C22	C24	1.389950
C22	H48	1.083715
C23	C25	1.389818
C23	H49	1.082743
C24	H50	1.082667
C24	C25	1.386845
C25	H51	1.082495

Solvation input


CPCM Dielectric	-0.02519265Eh
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	-1079.75503514	Eh
Nuclear Repulsion	2084.41938004	Eh
Electronic Energy	-3164.17441518	Eh
One Electron Energy	-5608.26734354	Eh
Two Electron Energy	2444.09292836	Eh
Potential Energy	-2154.62197736	Eh
Kinetic Energy	1074.86694222	Eh
Virial Ratio	2.00454763
Dispersion correction	-0.022365203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.09717	-21.86386	0.23331
y	20.02158	-19.74459	0.27699
z	-5.23162	6.25398	1.02237
μ [Debye]			2.75688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75503514	Eh
Final Single Point Energy	-1079.77740034
CPCM Dielectric	-0.02519265	Eh
Nuclear Repulsion	2084.41938004	Eh
Dispersion correction	-0.022365203	Eh

Report data

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