Resmethrin_RR_CONF107_octanol

Title:	Resmethrin_RR_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462883
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_CONF107_octanol
O	1.748647	-2.501202	-0.791260
O	1.960855	-1.560664	1.224668
O	-2.223109	-2.479596	1.158314
C	3.711132	0.558636	-0.279152
C	2.297964	1.052325	-0.223323
C	2.586544	-0.345610	-0.743382
C	4.618436	1.077619	-1.368832
C	4.438426	0.295998	1.016206
C	1.760251	2.067547	-1.156265
C	2.089534	-1.501819	0.024854
C	1.326866	3.287149	-0.821508
C	0.785285	4.223866	-1.859107
C	1.346140	3.838461	0.570948
C	0.977274	-3.579464	-0.239545
C	-0.396723	-3.103742	0.067066
C	-1.292107	-2.462354	-0.848776
C	-1.018353	-3.077387	1.267273
C	-2.378743	-2.095917	-0.131096
C	-3.582454	-1.295955	-0.468380
C	-3.497220	0.100296	0.107647
C	-2.490994	0.970721	-0.308536
C	-4.402819	0.536206	1.067515
C	-2.395761	2.248078	0.220935
C	-4.309765	1.816567	1.601156
C	-3.306475	2.676189	1.180008
H	1.878417	1.068841	0.777778
H	2.517457	-0.465111	-1.819249
H	4.109335	1.190777	-2.325705
H	5.460324	0.399658	-1.522296
H	5.025719	2.053100	-1.094333
H	4.996673	1.188888	1.305557
H	5.158775	-0.517623	0.907041
H	3.774099	0.047633	1.840364
H	1.718817	1.784688	-2.204410
H	0.777928	3.779427	-2.854453
H	-0.237716	4.527111	-1.619437
H	1.374716	5.143670	-1.905567
H	1.990827	4.720386	0.620744
H	0.349795	4.171656	0.873039
H	1.702569	3.132023	1.318486
H	1.461898	-4.008273	0.639204
H	0.974191	-4.336776	-1.023044
H	-1.133094	-2.280728	-1.900556
H	-0.734838	-3.431643	2.246343
H	-4.488720	-1.791045	-0.110640
H	-3.658285	-1.248393	-1.556589
H	-1.770455	0.646705	-1.051414
H	-5.188973	-0.129706	1.403850
H	-1.608184	2.911000	-0.116478
H	-5.022990	2.139413	2.349095
H	-3.232123	3.672781	1.596299

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	1.334546
O1	C14	1.435986
O2	C10	1.208129
O3	C17	1.349320
O3	C18	1.354256
C4	C5	1.497962
C4	C6	1.515872
C4	C8	1.508605
C4	C7	1.509949
C5	H26	1.085585
C5	C9	1.479930
C5	C6	1.519198
C6	C10	1.474457
C6	H27	1.084686
C7	H28	1.089768
C7	H30	1.092150
C7	H29	1.091768
C8	H33	1.087314
C8	H32	1.092153
C8	H31	1.092070
C9	C11	1.336905
C9	H34	1.086432
C11	C13	1.497748
C11	C12	1.499120
C12	H36	1.093586
C12	H35	1.090089
C12	H37	1.093447
C13	H40	1.088535
C13	H38	1.093569
C13	H39	1.093152
C14	H42	1.089680
C14	H41	1.091301
C14	C15	1.485998
C15	C17	1.351893
C15	C16	1.432431
C16	C18	1.352819
C16	H43	1.079127
C17	H44	1.079100
C18	C19	1.484123
C19	H46	1.091884
C19	H45	1.092891
C19	C20	1.512808
C20	C22	1.389775
C20	C21	1.394037
C21	C23	1.386019
C21	H47	1.084449
C22	C24	1.390236
C22	H48	1.083789
C23	C25	1.390144
C23	H49	1.083324
C24	C25	1.386689
C24	H50	1.082743
C25	H51	1.082600

Solvation input


CPCM Dielectric	-0.02660502Eh
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	-1079.75245901	Eh
Nuclear Repulsion	2183.34467105	Eh
Electronic Energy	-3263.09713006	Eh
One Electron Energy	-5806.17977955	Eh
Two Electron Energy	2543.08264949	Eh
Potential Energy	-2154.62095618	Eh
Kinetic Energy	1074.86849717	Eh
Virial Ratio	2.00454378
Dispersion correction	-0.025336373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.03855	-15.02941	0.00914
y	22.22830	-21.84911	0.37919
z	-5.18959	4.07302	-1.11657
μ [Debye]			2.99737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75245901	Eh
Final Single Point Energy	-1079.77779539
CPCM Dielectric	-0.02660502	Eh
Nuclear Repulsion	2183.34467105	Eh
Dispersion correction	-0.025336373	Eh

Report data

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