Resmethrin_RR_CONF720_octanol

Title:	Resmethrin_RR_CONF720_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416124
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_RR_CONF720_octanol
O	1.927487	-2.189542	-0.341948
O	1.727625	-0.702971	1.316634
O	-2.117465	-1.199731	-0.908128
C	4.386394	0.470768	0.136296
C	3.233588	1.235653	-0.413212
C	3.231926	-0.286826	-0.501038
C	5.680191	0.423399	-0.641015
C	4.599550	0.444635	1.630129
C	3.314003	2.049806	-1.650396
C	2.234787	-1.042532	0.273850
C	2.258904	2.474328	-2.351969
C	2.428134	3.324131	-3.573854
C	0.842218	2.147552	-1.992166
C	0.884714	-2.982781	0.220256
C	-0.457608	-2.386705	-0.036191
C	-1.657344	-2.645703	0.699091
C	-0.802279	-1.503525	-1.001859
C	-2.631397	-1.898038	0.126685
C	-4.058797	-1.671163	0.465582
C	-4.302473	-0.284363	1.017253
C	-3.655145	0.129635	2.180020
C	-5.169012	0.599069	0.383883
C	-3.871703	1.396764	2.698581
C	-5.389938	1.870091	0.902273
C	-4.742497	2.272507	2.060869
H	2.551564	1.614263	0.343548
H	3.447234	-0.702462	-1.478753
H	6.288430	1.306096	-0.431908
H	5.526538	0.372466	-1.718985
H	6.264155	-0.453085	-0.353585
H	5.045714	-0.499721	1.948693
H	3.683894	0.593531	2.197588
H	5.289415	1.242994	1.911827
H	4.305340	2.332325	-1.992628
H	1.902984	4.277163	-3.466553
H	3.475771	3.540693	-3.783488
H	2.002012	2.835128	-4.454061
H	0.754359	1.469761	-1.144091
H	0.284043	3.056465	-1.750577
H	0.326238	1.690305	-2.840722
H	1.040562	-3.139055	1.289993
H	0.980793	-3.955116	-0.264891
H	-1.771544	-3.295812	1.552717
H	-0.252616	-1.020858	-1.794995
H	-4.349632	-2.422345	1.202978
H	-4.689648	-1.835062	-0.412061
H	-2.972231	-0.545245	2.683681
H	-5.677665	0.293192	-0.522996
H	-3.360938	1.701886	3.603251
H	-6.068610	2.545742	0.397059
H	-4.912245	3.262267	2.465214

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	1.425720
O1	C10	1.337637
O2	C10	1.208269
O3	C17	1.353067
O3	C18	1.350036
C4	C5	1.488613
C4	C8	1.509190
C4	C6	1.520835
C4	C7	1.510088
C5	C9	1.483218
C5	H26	1.086825
C5	C6	1.525011
C6	H27	1.083991
C6	C10	1.471676
C7	H29	1.090056
C7	H30	1.091721
C7	H28	1.092170
C8	H31	1.091949
C8	H32	1.087477
C8	H33	1.092083
C9	H34	1.086135
C9	C11	1.336285
C11	C12	1.497934
C11	C13	1.497745
C12	H36	1.090132
C12	H37	1.093375
C12	H35	1.093419
C13	H40	1.093324
C13	H38	1.089197
C13	H39	1.093640
C14	H42	1.090887
C14	H41	1.092267
C14	C15	1.490939
C15	C17	1.353263
C15	C16	1.430764
C16	H43	1.079055
C16	C18	1.354781
C17	H44	1.078963
C18	C19	1.484518
C19	C20	1.512261
C19	H45	1.092068
C19	H46	1.093203
C20	C21	1.393720
C20	C22	1.390144
C21	C23	1.386153
C21	H47	1.084209
C22	H48	1.083844
C22	C24	1.390336
C23	C25	1.389923
C23	H49	1.082778
C24	H50	1.082747
C24	C25	1.386890
C25	H51	1.082559

Solvation input


CPCM Dielectric	-0.02637993Eh
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	-1079.75223131	Eh
Nuclear Repulsion	2116.60904347	Eh
Electronic Energy	-3196.36127478	Eh
One Electron Energy	-5672.74523364	Eh
Two Electron Energy	2476.38395885	Eh
Potential Energy	-2154.60424450	Eh
Kinetic Energy	1074.85201319	Eh
Virial Ratio	2.00455897
Dispersion correction	-0.023397852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.94759	-17.74286	0.20473
y	13.42459	-13.84253	-0.41795
z	-6.52150	5.85198	-0.66952
μ [Debye]			2.07255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75223131	Eh
Final Single Point Energy	-1079.77562916
CPCM Dielectric	-0.02637993	Eh
Nuclear Repulsion	2116.60904347	Eh
Dispersion correction	-0.023397852	Eh

Report data

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