Resmethrin_RR_CONF497_octanol

Title:	Resmethrin_RR_CONF497_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463004
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_CONF497_octanol
O	1.516747	-1.584733	0.253743
O	1.377575	-1.033339	-1.908142
O	-2.774174	-1.894240	-0.576107
C	2.019859	1.821280	-0.725674
C	3.212077	1.252649	-1.414958
C	2.497008	0.418220	-0.371344
C	2.223005	2.854831	0.356125
C	0.745365	2.025441	-1.506713
C	4.587848	1.756870	-1.164921
C	1.745274	-0.780471	-0.783635
C	5.696060	1.011930	-1.184390
C	7.046785	1.616687	-0.950898
C	5.693723	-0.464276	-1.435997
C	0.733473	-2.767504	0.021657
C	-0.721845	-2.459920	0.047201
C	-1.560550	-2.381586	1.205879
C	-1.520849	-2.150356	-1.001869
C	-2.794205	-2.036420	0.770270
C	-4.070511	-1.753733	1.474094
C	-4.377725	-0.274853	1.524549
C	-3.602237	0.571539	2.314478
C	-5.419617	0.268909	0.782418
C	-3.867952	1.931122	2.366341
C	-5.687752	1.632037	0.830815
C	-4.913961	2.466327	1.623729
H	3.022336	0.922486	-2.433839
H	2.979351	0.336054	0.596311
H	2.312899	3.854292	-0.075319
H	3.116691	2.668769	0.952123
H	1.370071	2.867293	1.037638
H	-0.132557	1.908110	-0.867793
H	0.641893	1.343961	-2.348326
H	0.723053	3.040736	-1.908588
H	4.688886	2.823705	-0.983359
H	7.702865	1.457446	-1.810713
H	6.991716	2.689264	-0.764050
H	7.542993	1.150848	-0.095032
H	6.328957	-0.709416	-2.291319
H	6.110852	-1.003822	-0.581140
H	4.701858	-0.867516	-1.633700
H	0.996674	-3.437290	0.838882
H	1.029177	-3.247035	-0.911781
H	-1.273998	-2.564221	2.230165
H	-1.347091	-2.087063	-2.064617
H	-3.986252	-2.150841	2.487441
H	-4.893959	-2.288751	0.994063
H	-2.783885	0.161457	2.895809
H	-6.030974	-0.377138	0.163124
H	-3.260073	2.574712	2.989827
H	-6.503773	2.040273	0.247911
H	-5.123019	3.527715	1.664690

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	1.332372
O1	C14	1.437473
O2	C10	1.209818
O3	C18	1.354012
O3	C17	1.348218
C4	C8	1.508655
C4	C7	1.509896
C4	C5	1.489912
C4	C6	1.523745
C5	C9	1.486440
C5	H26	1.087717
C5	C6	1.515495
C6	C10	1.473753
C6	H27	1.084326
C7	H28	1.092313
C7	H30	1.091839
C7	H29	1.090187
C8	H31	1.092123
C8	H33	1.092165
C8	H32	1.087857
C9	C11	1.335458
C9	H34	1.086881
C11	C12	1.498235
C11	C13	1.497496
C12	H36	1.090122
C12	H35	1.093197
C12	H37	1.093497
C13	H40	1.088800
C13	H38	1.093248
C13	H39	1.093566
C14	C15	1.487686
C14	H41	1.088919
C14	H42	1.090274
C15	C17	1.354542
C15	C16	1.432514
C16	C18	1.353070
C16	H43	1.079180
C17	H44	1.078717
C18	C19	1.484667
C19	C20	1.511295
C19	H45	1.091635
C19	H46	1.093042
C20	C22	1.389955
C20	C21	1.393466
C21	H47	1.084349
C21	C23	1.386276
C22	C24	1.390092
C22	H48	1.083817
C23	C25	1.389983
C23	H49	1.082802
C24	C25	1.386905
C24	H50	1.082739
C25	H51	1.082556

Solvation input


CPCM Dielectric	-0.02410033Eh
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	-1079.75360524	Eh
Nuclear Repulsion	2097.33600719	Eh
Electronic Energy	-3177.08961243	Eh
One Electron Energy	-5634.09028110	Eh
Two Electron Energy	2457.00066867	Eh
Potential Energy	-2154.61479569	Eh
Kinetic Energy	1074.86119045	Eh
Virial Ratio	2.00455167
Dispersion correction	-0.023018949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.45919	-23.10838	0.35081
y	13.85655	-13.85505	0.00149
z	-1.31139	2.47814	1.16676
μ [Debye]			3.09682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75360524	Eh
Final Single Point Energy	-1079.77662419
CPCM Dielectric	-0.02410033	Eh
Nuclear Repulsion	2097.33600719	Eh
Dispersion correction	-0.023018949	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License