Resmethrin_RR_CONF920_octanol

Title:	Resmethrin_RR_CONF920_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463099
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_CONF920_octanol
O	1.219257	-0.746290	0.114304
O	2.930032	-0.308324	1.477705
O	-2.797031	-1.399238	-0.514652
C	4.520508	-0.334702	-1.245910
C	4.295997	1.079687	-0.803117
C	3.121128	0.124258	-0.872371
C	4.746156	-0.624251	-2.710077
C	5.298600	-1.253903	-0.337602
C	4.342999	2.222497	-1.738896
C	2.454626	-0.317358	0.366484
C	5.085046	3.325812	-1.602828
C	5.018746	4.424036	-2.620723
C	6.018785	3.585883	-0.459096
C	0.432797	-1.200528	1.212893
C	-0.953541	-1.409407	0.719867
C	-2.023773	-1.995077	1.468544
C	-1.483743	-1.068680	-0.476883
C	-3.117105	-1.959818	0.670781
C	-4.535277	-2.345122	0.890762
C	-5.416957	-1.131442	1.068611
C	-6.146791	-0.612990	0.004025
C	-5.478192	-0.487328	2.301954
C	-6.926970	0.524797	0.169099
C	-6.256666	0.648223	2.470176
C	-6.984191	1.158567	1.402154
H	4.638924	1.282758	0.206031
H	2.451121	0.255749	-1.715312
H	4.118403	-0.020723	-3.364792
H	4.534451	-1.672691	-2.929122
H	5.786805	-0.434476	-2.981931
H	4.953660	-2.286116	-0.429643
H	5.241947	-0.972334	0.711622
H	6.353285	-1.235906	-0.620479
H	3.703183	2.149437	-2.613757
H	4.747077	5.375725	-2.155195
H	5.992159	4.580740	-3.093590
H	4.292740	4.216850	-3.407099
H	5.630258	4.376228	0.189713
H	6.205853	2.710479	0.160536
H	6.984734	3.939412	-0.827974
H	0.440879	-0.463930	2.021235
H	0.846989	-2.129379	1.615513
H	-1.979843	-2.383719	2.474241
H	-1.079520	-0.611392	-1.365650
H	-4.577631	-2.973420	1.781746
H	-4.896120	-2.952302	0.056388
H	-6.110549	-1.103976	-0.961448
H	-4.910760	-0.878377	3.138997
H	-7.492763	0.914574	-0.667769
H	-6.297155	1.134878	3.436539
H	-7.593075	2.044176	1.532070

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	1.425394
O1	C10	1.331809
O2	C10	1.208679
O3	C17	1.354777
O3	C18	1.349796
C4	C5	1.498989
C4	C6	1.519355
C4	C7	1.509484
C4	C8	1.508437
C5	H26	1.084996
C5	C9	1.477805
C5	C6	1.515902
C6	H27	1.084781
C6	C10	1.474453
C7	H29	1.091800
C7	H30	1.092186
C7	H28	1.089482
C8	H33	1.092110
C8	H31	1.092208
C8	H32	1.087824
C9	C11	1.336582
C9	H34	1.086317
C11	C13	1.499209
C11	C12	1.498867
C12	H35	1.093724
C12	H36	1.093477
C12	H37	1.090137
C13	H40	1.092754
C13	H39	1.088701
C13	H38	1.093870
C14	H42	1.093811
C14	C15	1.486149
C14	H41	1.093645
C15	C17	1.352560
C15	C16	1.431406
C16	H43	1.079073
C16	C18	1.353900
C17	H44	1.078154
C18	C19	1.485955
C19	C20	1.510632
C19	H46	1.093186
C19	H45	1.091057
C20	C21	1.390969
C20	C22	1.392755
C21	C23	1.389420
C21	H47	1.083752
C22	H48	1.084223
C22	C24	1.387010
C23	H49	1.082772
C23	C25	1.387575
C24	H50	1.082742
C24	C25	1.389394
C25	H51	1.082553

Solvation input


CPCM Dielectric	-0.02585489Eh
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	-1079.75454125	Eh
Nuclear Repulsion	1991.45738930	Eh
Electronic Energy	-3071.21193055	Eh
One Electron Energy	-5421.82545808	Eh
Two Electron Energy	2350.61352754	Eh
Potential Energy	-2154.60683676	Eh
Kinetic Energy	1074.85229551	Eh
Virial Ratio	2.00456086
Dispersion correction	-0.020994950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.59599	-29.69651	-0.10052
y	11.88856	-11.99944	-0.11088
z	-9.61144	9.08494	-0.52651
μ [Debye]			1.39130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75454125	Eh
Final Single Point Energy	-1079.7755362
CPCM Dielectric	-0.02585489	Eh
Nuclear Repulsion	1991.4573893	Eh
Dispersion correction	-0.020994950	Eh

Report data

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