Resmethrin_RR_CONF16_octanol

Title:	Resmethrin_RR_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445410
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_CONF16_octanol
O	1.932520	-2.230087	-0.831427
O	2.081149	-1.674787	1.328883
O	-2.332271	-1.971480	-0.914759
C	3.945114	0.645341	0.303964
C	2.538061	1.122686	0.398484
C	2.843035	-0.159755	-0.361492
C	4.883758	1.338628	-0.654758
C	4.637630	0.129151	1.541126
C	2.014642	2.301848	-0.336697
C	2.276002	-1.412166	0.164065
C	0.826503	2.329997	-0.947412
C	0.341457	3.550777	-1.665950
C	-0.092968	1.142242	-0.990300
C	1.041009	-3.319551	-0.536384
C	-0.347823	-2.806365	-0.379210
C	-1.014340	-2.376948	0.815344
C	-1.203115	-2.529440	-1.391932
C	-2.213554	-1.879934	0.431241
C	-3.328165	-1.229975	1.169502
C	-3.386918	0.253149	0.887912
C	-4.097176	0.742693	-0.204639
C	-2.687719	1.150836	1.689809
C	-4.110785	2.101974	-0.488247
C	-2.702798	2.510603	1.411729
C	-3.413570	2.990458	0.319464
H	2.073019	0.943088	1.366072
H	2.812428	-0.079648	-1.442027
H	5.340871	2.211523	-0.183531
H	4.381281	1.676701	-1.561525
H	5.690987	0.668056	-0.956061
H	5.361248	-0.648567	1.288407
H	3.950674	-0.278805	2.278924
H	5.186786	0.942287	2.020513
H	2.635297	3.193978	-0.350278
H	1.072742	4.359180	-1.650671
H	0.109435	3.323777	-2.710188
H	-0.585095	3.923231	-1.220373
H	0.114748	0.521269	-1.866797
H	-0.005115	0.506251	-0.110441
H	-1.134821	1.456234	-1.072633
H	1.374689	-3.874566	0.340607
H	1.118033	-3.978323	-1.399875
H	-0.644738	-2.433483	1.826685
H	-1.143102	-2.674093	-2.459966
H	-3.172089	-1.404223	2.234808
H	-4.279608	-1.700216	0.906021
H	-4.651515	0.058443	-0.836535
H	-2.125806	0.782955	2.540736
H	-4.670482	2.467386	-1.340101
H	-2.157718	3.196043	2.048358
H	-3.427654	4.050839	0.101630

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	1.333409
O1	C14	1.438323
O2	C10	1.209851
O3	C17	1.346851
O3	C18	1.354323
C4	C5	1.488822
C4	C7	1.510247
C4	C8	1.508841
C4	C6	1.518417
C5	C9	1.484884
C5	H26	1.088460
C5	C6	1.521587
C6	C10	1.471825
C6	H27	1.083933
C7	H29	1.090414
C7	H30	1.091819
C7	H28	1.092224
C8	H32	1.087512
C8	H31	1.091941
C8	H33	1.092051
C9	H34	1.086873
C9	C11	1.336203
C11	C12	1.497288
C11	C13	1.502674
C12	H36	1.093525
C12	H35	1.090196
C12	H37	1.093508
C13	H39	1.089199
C13	H40	1.091250
C13	H38	1.094075
C14	H42	1.088820
C14	H41	1.090182
C14	C15	1.488932
C15	C16	1.433737
C15	C17	1.354185
C16	H43	1.078245
C16	C18	1.353762
C17	H44	1.079455
C18	C19	1.486551
C19	H45	1.090687
C19	C20	1.510762
C19	H46	1.093523
C20	C22	1.392034
C20	C21	1.392044
C21	C23	1.388619
C21	H47	1.083874
C22	H48	1.084048
C22	C24	1.387992
C23	H49	1.082794
C23	C25	1.388492
C24	C25	1.388705
C24	H50	1.082699
C25	H51	1.082616

Solvation input


CPCM Dielectric	-0.02319563Eh
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	-1079.75093261	Eh
Nuclear Repulsion	2237.88327873	Eh
Electronic Energy	-3317.63421134	Eh
One Electron Energy	-5915.32998046	Eh
Two Electron Energy	2597.69576912	Eh
Potential Energy	-2154.61401281	Eh
Kinetic Energy	1074.86308019	Eh
Virial Ratio	2.00454742
Dispersion correction	-0.029173484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.34697	-12.57158	-0.22462
y	15.87372	-15.62372	0.25000
z	-2.45465	1.66598	-0.78867
μ [Debye]			2.17907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75093261	Eh
Final Single Point Energy	-1079.7801061
CPCM Dielectric	-0.02319563	Eh
Nuclear Repulsion	2237.88327873	Eh
Dispersion correction	-0.029173484	Eh

Report data

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