Resmethrin_RS_CONF90_octanol

Title:	Resmethrin_RS_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404797
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_RS_CONF90_octanol
O	1.987524	1.281035	0.125434
O	3.941292	2.025132	-0.648322
O	-2.180304	2.276777	-0.418513
C	3.471391	-1.332575	0.743295
C	2.719764	-1.493677	-0.532000
C	3.663018	-0.299551	-0.357181
C	2.752133	-0.993402	2.025846
C	4.660947	-2.237018	0.969471
C	1.245017	-1.368966	-0.618959
C	3.226363	1.108339	-0.305074
C	0.586347	-1.088306	-1.745119
C	-0.907681	-1.003397	-1.773939
C	1.309215	-0.796581	-3.030344
C	1.418156	2.599055	0.115965
C	-0.051893	2.411598	0.186770
C	-0.813164	1.871525	1.272808
C	-0.939615	2.633990	-0.809243
C	-2.096773	1.807888	0.848419
C	-3.333620	1.249755	1.456130
C	-3.563697	-0.169897	0.992374
C	-4.312306	-0.439162	-0.149193
C	-2.968279	-1.230155	1.670728
C	-4.462736	-1.743322	-0.603768
C	-3.118298	-2.533855	1.220165
C	-3.865122	-2.794134	0.078272
H	3.140761	-2.222277	-1.221984
H	4.606907	-0.384317	-0.883461
H	2.457666	-1.914556	2.532856
H	3.412215	-0.447446	2.702549
H	1.852903	-0.399062	1.892089
H	5.178361	-2.472324	0.038488
H	5.384441	-1.775114	1.644589
H	4.345050	-3.180722	1.419214
H	0.673366	-1.541612	0.288493
H	-1.332858	-1.733343	-2.468699
H	-1.238364	-0.021782	-2.123669
H	-1.344356	-1.179545	-0.791168
H	1.885849	0.130368	-2.959294
H	0.618778	-0.683477	-3.866470
H	2.016786	-1.585397	-3.295747
H	1.692708	3.133225	-0.794767
H	1.800546	3.162706	0.969382
H	-0.445812	1.563480	2.239662
H	-0.836176	3.033494	-1.806517
H	-4.193519	1.876310	1.206887
H	-3.223922	1.274985	2.541134
H	-4.783648	0.374446	-0.688395
H	-2.380747	-1.033855	2.560488
H	-5.048816	-1.938187	-1.493144
H	-2.651262	-3.347060	1.761385
H	-3.982763	-3.810455	-0.275355

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	1.322831
O1	C14	1.435774
O2	C10	1.212210
O3	C18	1.353496
O3	C17	1.348918
C4	C7	1.509075
C4	C8	1.511362
C4	C5	1.489051
C4	C6	1.521482
C5	H26	1.088198
C5	C9	1.482563
C5	C6	1.531740
C6	C10	1.474970
C6	H27	1.084012
C7	H28	1.091922
C7	H30	1.086161
C7	H29	1.091652
C8	H33	1.092079
C8	H32	1.092055
C8	H31	1.090787
C9	C11	1.334486
C9	H34	1.086306
C11	C13	1.503145
C11	C12	1.496716
C12	H37	1.089749
C12	H35	1.093750
C12	H36	1.093266
C13	H38	1.093979
C13	H39	1.090230
C13	H40	1.092395
C14	H42	1.091900
C14	H41	1.090940
C14	C15	1.483643
C15	C17	1.352609
C15	C16	1.432023
C16	C18	1.353443
C16	H43	1.079188
C17	H44	1.079286
C18	C19	1.486814
C19	C20	1.511098
C19	H46	1.090827
C19	H45	1.092758
C20	C21	1.391436
C20	C22	1.392420
C21	C23	1.389281
C21	H47	1.083910
C22	H48	1.084159
C22	C24	1.387496
C23	H49	1.082798
C23	C25	1.387994
C24	C25	1.389032
C24	H50	1.082748
C25	H51	1.082497

Solvation input


CPCM Dielectric	-0.02759992Eh
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	-1079.74707343	Eh
Nuclear Repulsion	2245.57530725	Eh
Electronic Energy	-3325.32238068	Eh
One Electron Energy	-5930.20923008	Eh
Two Electron Energy	2604.88684940	Eh
Potential Energy	-2154.61373493	Eh
Kinetic Energy	1074.86666150	Eh
Virial Ratio	2.00454048
Dispersion correction	-0.029676991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.97222	-7.99525	-1.02303
y	-14.38658	13.55226	-0.83432
z	-1.11622	1.64008	0.52386
μ [Debye]			3.60999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74707343	Eh
Final Single Point Energy	-1079.77675042
CPCM Dielectric	-0.02759992	Eh
Nuclear Repulsion	2245.57530725	Eh
Dispersion correction	-0.029676991	Eh

Report data

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