Resmethrin_RR_CONF781_octanol

Title:	Resmethrin_RR_CONF781_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445256
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_CONF781_octanol
O	1.242293	-1.911572	-1.295298
O	0.322119	0.080685	-1.731268
O	-1.662910	-3.372173	1.615682
C	2.676105	1.000464	0.142545
C	2.992649	1.350587	-1.280974
C	2.578931	-0.060015	-0.945784
C	3.813878	0.838270	1.119477
C	1.429161	1.569766	0.772957
C	4.383898	1.600602	-1.735025
C	1.266758	-0.582995	-1.371939
C	4.925177	2.805630	-1.933058
C	6.340610	2.953312	-2.402811
C	4.192438	4.092228	-1.708471
C	0.002386	-2.597255	-1.541337
C	-0.822169	-2.650596	-0.305436
C	-1.686940	-1.642241	0.234946
C	-0.853076	-3.672276	0.581113
C	-2.166507	-2.133042	1.402469
C	-3.064640	-1.580003	2.454335
C	-3.876728	-0.426043	1.932949
C	-3.388973	0.875552	1.996025
C	-5.118530	-0.649459	1.344713
C	-4.127428	1.934000	1.483065
C	-5.861068	0.406180	0.835371
C	-5.366126	1.701901	0.901487
H	2.224475	1.939246	-1.774352
H	3.371596	-0.800844	-0.924502
H	3.507136	0.228232	1.971529
H	4.125697	1.811436	1.505909
H	4.689259	0.366472	0.673399
H	1.676171	2.494239	1.299129
H	1.005844	0.879869	1.506669
H	0.652466	1.807844	0.049774
H	5.003002	0.725561	-1.912510
H	6.387771	3.502114	-3.347353
H	6.934871	3.525459	-1.685236
H	6.829231	1.990147	-2.550731
H	4.727819	4.717311	-0.988819
H	4.131674	4.673410	-2.632560
H	3.179488	3.954394	-1.333742
H	0.295295	-3.600141	-1.848935
H	-0.535471	-2.136241	-2.370174
H	-1.918991	-0.683314	-0.199059
H	-0.374721	-4.639674	0.598457
H	-2.468489	-1.259595	3.315053
H	-3.727058	-2.370058	2.817599
H	-2.422723	1.064564	2.449685
H	-5.509659	-1.658787	1.288317
H	-3.734946	2.941359	1.540474
H	-6.828241	0.216588	0.387200
H	-5.945076	2.526357	0.505364

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	C10	1.331011
O1	C14	1.438077
O2	C10	1.209104
O3	C18	1.354443
O3	C17	1.347674
C4	C8	1.508772
C4	C7	1.508387
C4	C5	1.499731
C4	C6	1.522668
C5	C9	1.484670
C5	C6	1.507751
C5	H26	1.086293
C6	C10	1.475437
C6	H27	1.085172
C7	H28	1.091893
C7	H30	1.089895
C7	H29	1.092526
C8	H33	1.087626
C8	H32	1.092469
C8	H31	1.092026
C9	C11	1.335774
C9	H34	1.086502
C11	C13	1.497558
C11	C12	1.498642
C12	H35	1.093420
C12	H37	1.090100
C12	H36	1.093349
C13	H38	1.093280
C13	H40	1.088801
C13	H39	1.093346
C14	H42	1.090319
C14	H41	1.089125
C14	C15	1.486670
C15	C16	1.434093
C15	C17	1.353054
C16	C18	1.354245
C16	H43	1.077845
C17	H44	1.079344
C18	C19	1.489603
C19	H45	1.094940
C19	H46	1.093136
C19	C20	1.504312
C20	C22	1.392124
C20	C21	1.391414
C21	H47	1.084054
C21	C23	1.388797
C22	C24	1.387503
C22	H48	1.083931
C23	H49	1.082640
C23	C25	1.387975
C24	C25	1.388608
C24	H50	1.082694
C25	H51	1.082508

Solvation input


CPCM Dielectric	-0.02443216Eh
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	-1079.75343107	Eh
Nuclear Repulsion	2093.89344094	Eh
Electronic Energy	-3173.64687201	Eh
One Electron Energy	-5627.14565619	Eh
Two Electron Energy	2453.49878417	Eh
Potential Energy	-2154.61362212	Eh
Kinetic Energy	1074.86019104	Eh
Virial Ratio	2.00455244
Dispersion correction	-0.023364049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.48691	-22.82234	0.66457
y	20.70624	-20.84114	-0.13491
z	-1.54128	2.06875	0.52747
μ [Debye]			2.18369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75343107	Eh
Final Single Point Energy	-1079.77679512
CPCM Dielectric	-0.02443216	Eh
Nuclear Repulsion	2093.89344094	Eh
Dispersion correction	-0.023364049	Eh

Report data

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