Resmethrin_RR_CONF33_octanol

Title:	Resmethrin_RR_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462963
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_CONF33_octanol
O	2.081200	-1.971344	0.482251
O	2.235827	-2.100222	-1.740562
O	-2.069426	-2.090107	-0.748043
C	3.952927	0.469688	0.313478
C	2.528622	0.898973	0.339900
C	2.983556	-0.129036	-0.691917
C	4.982773	1.394778	-0.292294
C	4.499975	-0.347545	1.458291
C	2.039442	2.224759	-0.108571
C	2.419223	-1.489195	-0.711184
C	0.798062	2.409204	-0.567872
C	0.293081	3.759219	-0.968241
C	-0.162644	1.259804	-0.706815
C	1.210752	-3.116286	0.514788
C	-0.192761	-2.685482	0.273025
C	-1.107695	-2.157250	1.241269
C	-0.838105	-2.612769	-0.915836
C	-2.231003	-1.815488	0.567984
C	-3.513083	-1.190252	0.986390
C	-3.579517	0.271590	0.611658
C	-3.128917	1.243936	1.500177
C	-4.051630	0.669916	-0.635730
C	-3.150172	2.587088	1.152338
C	-4.074369	2.013285	-0.987024
C	-3.623742	2.976133	-0.093884
H	1.946014	0.460053	1.146760
H	3.106249	0.251451	-1.699894
H	5.333192	2.119608	0.445544
H	4.596501	1.950474	-1.147046
H	5.851298	0.828727	-0.634783
H	3.736676	-0.910366	1.990303
H	4.975777	0.315742	2.183814
H	5.260314	-1.051120	1.112999
H	2.711254	3.074296	-0.026172
H	1.052855	4.533716	-0.860482
H	-0.047306	3.759346	-2.007315
H	-0.571520	4.047672	-0.363767
H	-0.346214	0.767214	0.250422
H	-1.126994	1.583911	-1.097537
H	0.223645	0.494990	-1.385702
H	1.325837	-3.526128	1.516586
H	1.535399	-3.873909	-0.198126
H	-0.942761	-2.052617	2.302613
H	-0.563502	-2.894134	-1.920369
H	-3.602270	-1.300626	2.067931
H	-4.353407	-1.730621	0.542462
H	-2.757341	0.947368	2.474392
H	-4.410376	-0.073818	-1.337808
H	-2.798199	3.331053	1.855919
H	-4.446992	2.308213	-1.959929
H	-3.643793	4.023713	-0.366240

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	1.438621
O1	C10	1.330795
O2	C10	1.211036
O3	C18	1.354049
O3	C17	1.348140
C4	C7	1.511070
C4	C5	1.487827
C4	C6	1.519529
C4	C8	1.509214
C5	H26	1.087707
C5	C9	1.482610
C5	C6	1.525914
C6	C10	1.472710
C6	H27	1.084362
C7	H28	1.092052
C7	H29	1.090232
C7	H30	1.091810
C8	H32	1.092118
C8	H33	1.091952
C8	H31	1.087396
C9	H34	1.086202
C9	C11	1.336414
C11	C12	1.495942
C11	C13	1.504454
C12	H36	1.093407
C12	H35	1.090282
C12	H37	1.093677
C13	H39	1.089807
C13	H38	1.092083
C13	H40	1.093182
C14	H41	1.088492
C14	H42	1.089787
C14	C15	1.487915
C15	C17	1.354676
C15	C16	1.433049
C16	C18	1.353490
C16	H43	1.079167
C17	H44	1.078731
C18	C19	1.486510
C19	C20	1.510569
C19	H45	1.090811
C19	H46	1.093259
C20	C22	1.391952
C20	C21	1.392107
C21	C23	1.387624
C21	H47	1.084028
C22	C24	1.388728
C22	H48	1.083860
C23	C25	1.388774
C23	H49	1.082772
C24	C25	1.388467
C24	H50	1.082762
C25	H51	1.082591

Solvation input


CPCM Dielectric	-0.02414057Eh
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	-1079.74882695	Eh
Nuclear Repulsion	2233.89674267	Eh
Electronic Energy	-3313.64556963	Eh
One Electron Energy	-5906.99840004	Eh
Two Electron Energy	2593.35283041	Eh
Potential Energy	-2154.61258364	Eh
Kinetic Energy	1074.86375669	Eh
Virial Ratio	2.00454483
Dispersion correction	-0.029439913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.28140	-11.62886	-0.34745
y	16.31678	-15.74983	0.56695
z	2.80709	-1.42736	1.37973
μ [Debye]			3.89303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74882695	Eh
Final Single Point Energy	-1079.77826687
CPCM Dielectric	-0.02414057	Eh
Nuclear Repulsion	2233.89674267	Eh
Dispersion correction	-0.029439913	Eh

Report data

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