Resmethrin_RR_CONF652_octanol

Title:	Resmethrin_RR_CONF652_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405182
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_CONF652_octanol
O	1.683078	-1.872351	0.019696
O	1.708093	0.100969	1.072605
O	-2.345154	-0.876784	-0.734479
C	4.508777	0.370665	-0.329959
C	3.482993	1.118404	-1.126075
C	3.219726	-0.322054	-0.739081
C	5.758818	-0.107280	-1.027796
C	4.750231	0.770841	1.104334
C	3.673823	1.443953	-2.558288
C	2.145718	-0.634939	0.221303
C	3.833545	2.668531	-3.068064
C	4.001968	2.873042	-4.543205
C	3.867079	3.922332	-2.249491
C	0.624777	-2.348272	0.845799
C	-0.711176	-1.899390	0.362863
C	-1.971595	-2.378066	0.842999
C	-1.004068	-0.991219	-0.596302
C	-2.927393	-1.722012	0.142588
C	-4.413973	-1.736036	0.210487
C	-4.952828	-0.732865	1.204069
C	-4.849460	0.635926	0.963316
C	-5.542007	-1.160788	2.389322
C	-5.320804	1.553835	1.890494
C	-6.018487	-0.243565	3.317578
C	-5.907151	1.117074	3.071901
H	2.916896	1.842872	-0.548525
H	3.331380	-1.053060	-1.532906
H	6.488359	0.702725	-1.095115
H	5.568964	-0.464378	-2.039461
H	6.223156	-0.923943	-0.471402
H	5.039545	-0.090380	1.710407
H	3.886819	1.237297	1.572953
H	5.570826	1.490089	1.146936
H	3.680694	0.602692	-3.245775
H	3.940321	1.936782	-5.098289
H	3.237146	3.547913	-4.937171
H	4.966574	3.335712	-4.769094
H	3.813410	3.745266	-1.176646
H	4.787434	4.479359	-2.444501
H	3.043432	4.588028	-2.521068
H	0.781826	-2.057214	1.887385
H	0.693957	-3.435864	0.802832
H	-2.137312	-3.114993	1.613824
H	-0.401471	-0.380021	-1.250109
H	-4.737418	-2.738728	0.492870
H	-4.827193	-1.541223	-0.782702
H	-4.397914	0.990148	0.043973
H	-5.631636	-2.222289	2.589289
H	-5.231871	2.614063	1.689705
H	-6.477888	-0.595121	4.232891
H	-6.276878	1.833704	3.794077

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	C14	1.424411
O1	C10	1.336364
O2	C10	1.207390
O3	C17	1.353034
O3	C18	1.350059
C4	C6	1.519504
C4	C8	1.508522
C4	C5	1.498381
C4	C7	1.509308
C5	C6	1.514593
C5	H26	1.085764
C5	C9	1.481092
C6	C10	1.474357
C6	H27	1.084894
C7	H29	1.089509
C7	H28	1.092186
C7	H30	1.091844
C8	H32	1.087504
C8	H31	1.092121
C8	H33	1.092020
C9	C11	1.336029
C9	H34	1.086465
C11	C12	1.498743
C11	C13	1.497733
C12	H35	1.090184
C12	H37	1.093414
C12	H36	1.093441
C13	H40	1.093298
C13	H39	1.093326
C13	H38	1.088682
C14	H42	1.090637
C14	H41	1.092831
C14	C15	1.489796
C15	C16	1.431194
C15	C17	1.352981
C16	H43	1.079210
C16	C18	1.354449
C17	H44	1.078958
C18	C19	1.488196
C19	H46	1.093219
C19	H45	1.090756
C19	C20	1.511265
C20	C22	1.391070
C20	C21	1.393641
C21	H47	1.083771
C21	C23	1.387221
C22	C24	1.389241
C22	H48	1.083884
C23	H49	1.082732
C23	C25	1.389347
C24	C25	1.387116
C24	H50	1.082792
C25	H51	1.082495

Solvation input


CPCM Dielectric	-0.02689019Eh
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	-1079.75273183	Eh
Nuclear Repulsion	2038.27934642	Eh
Electronic Energy	-3118.03207824	Eh
One Electron Energy	-5515.84909922	Eh
Two Electron Energy	2397.81702097	Eh
Potential Energy	-2154.60490512	Eh
Kinetic Energy	1074.85217329	Eh
Virial Ratio	2.00455929
Dispersion correction	-0.021934741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.16281	-25.69137	0.47145
y	13.51430	-14.15265	-0.63835
z	-9.63760	9.16779	-0.46981
μ [Debye]			2.34408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75273183	Eh
Final Single Point Energy	-1079.77466657
CPCM Dielectric	-0.02689019	Eh
Nuclear Repulsion	2038.27934642	Eh
Dispersion correction	-0.021934741	Eh

Report data

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