Resmethrin_RR_CONF261_octanol

Title:	Resmethrin_RR_CONF261_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405279
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_CONF261_octanol
O	1.360848	-1.535180	-1.436623
O	2.573771	-2.215053	0.314251
O	-1.478838	-1.716036	1.874932
C	4.583780	0.034842	-0.561855
C	3.629161	0.587116	0.436810
C	3.092542	-0.151027	-0.783477
C	5.253530	0.980031	-1.530555
C	5.459190	-1.132488	-0.176389
C	3.342303	2.035315	0.594504
C	2.359192	-1.407028	-0.559999
C	2.141477	2.523531	0.918019
C	1.905333	3.995096	1.061088
C	0.936303	1.652923	1.124602
C	0.368322	-2.540496	-1.173915
C	-0.557796	-2.070179	-0.110002
C	-1.596947	-1.091353	-0.243906
C	-0.534051	-2.402955	1.201311
C	-2.121978	-0.915463	0.991872
C	-3.193753	-0.035398	1.534568
C	-4.100353	0.472076	0.446119
C	-5.121557	-0.337532	-0.045744
C	-3.926770	1.738493	-0.102173
C	-5.956994	0.111668	-1.057073
C	-4.761438	2.191661	-1.116801
C	-5.779238	1.380047	-1.595936
H	3.555516	0.002205	1.350948
H	2.665989	0.478968	-1.555637
H	6.142353	1.427427	-1.080099
H	4.598720	1.791688	-1.848835
H	5.573446	0.446111	-2.427599
H	5.664751	-1.771257	-1.037354
H	5.026882	-1.751353	0.605395
H	6.418294	-0.764389	0.192540
H	4.167525	2.726776	0.447783
H	1.568595	4.243421	2.071028
H	2.801804	4.578809	0.851346
H	1.117053	4.332707	0.382481
H	0.311931	2.035676	1.934220
H	0.308816	1.641917	0.228670
H	1.187227	0.620025	1.361353
H	0.831729	-3.493013	-0.915324
H	-0.153622	-2.667644	-2.121176
H	-1.905769	-0.594086	-1.150315
H	0.067893	-3.092127	1.772548
H	-2.745216	0.807971	2.069619
H	-3.775990	-0.591591	2.274674
H	-5.266663	-1.327596	0.371174
H	-3.135425	2.379292	0.269603
H	-6.750283	-0.527471	-1.423687
H	-4.616606	3.181480	-1.530984
H	-6.432625	1.733319	-2.383391

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	1.334760
O1	C14	1.436935
O2	C10	1.209654
O3	C17	1.348423
O3	C18	1.354379
C4	C5	1.487829
C4	C6	1.519031
C4	C8	1.509167
C4	C7	1.510075
C5	C9	1.484734
C5	H26	1.087747
C5	C6	1.523783
C6	C10	1.471490
C6	H27	1.084007
C7	H29	1.090351
C7	H28	1.092282
C7	H30	1.091835
C8	H32	1.086771
C8	H33	1.091552
C8	H31	1.091578
C9	H34	1.086571
C9	C11	1.336039
C11	C12	1.497243
C11	C13	1.501026
C12	H36	1.090125
C12	H35	1.093177
C12	H37	1.093560
C13	H40	1.088987
C13	H39	1.093872
C13	H38	1.091706
C14	H41	1.090369
C14	C15	1.486877
C14	H42	1.088988
C15	C16	1.433829
C15	C17	1.353087
C16	H43	1.078992
C16	C18	1.354157
C17	H44	1.078706
C18	C19	1.489206
C19	C20	1.504717
C19	H45	1.094868
C19	H46	1.093667
C20	C21	1.392929
C20	C22	1.390887
C21	C23	1.386550
C21	H47	1.084022
C22	C24	1.389785
C22	H48	1.084005
C23	C25	1.389516
C23	H49	1.082687
C24	H50	1.082712
C24	C25	1.387157
C25	H51	1.082498

Solvation input


CPCM Dielectric	-0.02303685Eh
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	-1079.75194828	Eh
Nuclear Repulsion	2143.59697553	Eh
Electronic Energy	-3223.34892380	Eh
One Electron Energy	-5726.25231636	Eh
Two Electron Energy	2502.90339256	Eh
Potential Energy	-2154.61340681	Eh
Kinetic Energy	1074.86145853	Eh
Virial Ratio	2.00454988
Dispersion correction	-0.025397695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.07874	-16.64616	-0.56742
y	15.07495	-14.12255	0.95240
z	-1.32596	0.71849	-0.60747
μ [Debye]			3.21318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75194828	Eh
Final Single Point Energy	-1079.77734597
CPCM Dielectric	-0.02303685	Eh
Nuclear Repulsion	2143.59697553	Eh
Dispersion correction	-0.025397695	Eh

Report data

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