Resmethrin_RR_CONF561_octanol

Title:	Resmethrin_RR_CONF561_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405205
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_CONF561_octanol
O	1.346317	-2.059862	-0.870562
O	2.161788	-1.327142	1.077609
O	-2.177416	-2.036709	1.755103
C	4.049412	0.247861	-0.925268
C	3.063261	1.166906	-0.268768
C	2.567095	-0.093433	-0.932766
C	4.636144	0.642853	-2.257726
C	5.011267	-0.522143	-0.055761
C	2.698568	2.484465	-0.845748
C	2.023151	-1.196170	-0.116219
C	3.164269	3.662978	-0.423439
C	2.717999	4.947076	-1.053700
C	4.156088	3.814518	0.688735
C	0.699384	-3.162940	-0.212869
C	-0.613711	-2.759603	0.358159
C	-1.870184	-2.707700	-0.328501
C	-0.870279	-2.337012	1.619172
C	-2.783952	-2.265583	0.566625
C	-4.234976	-1.960986	0.467148
C	-4.496044	-0.473836	0.421266
C	-4.386697	0.218437	-0.782143
C	-4.814273	0.233829	1.575926
C	-4.597959	1.588478	-0.832708
C	-5.024382	1.606377	1.528936
C	-4.917243	2.287600	0.324582
H	3.075589	1.121411	0.816438
H	2.082565	0.028184	-1.896239
H	4.993926	-0.236105	-2.797683
H	5.487229	1.312825	-2.116832
H	3.918026	1.153722	-2.898561
H	5.283255	-1.474720	-0.515787
H	4.620800	-0.729013	0.938549
H	5.930777	0.053391	0.070871
H	1.993757	2.477885	-1.672722
H	1.996851	4.785055	-1.854977
H	2.256367	5.607404	-0.314413
H	3.566594	5.497195	-1.469402
H	4.482899	2.865268	1.110606
H	5.046348	4.343110	0.337264
H	3.743028	4.418736	1.501071
H	1.352575	-3.593163	0.546634
H	0.562442	-3.907058	-0.995839
H	-2.060893	-2.973498	-1.356950
H	-0.251376	-2.217073	2.494516
H	-4.770740	-2.409516	1.308025
H	-4.615170	-2.435204	-0.439003
H	-4.137464	-0.320790	-1.689160
H	-4.905633	-0.291445	2.519615
H	-4.515625	2.111213	-1.777405
H	-5.274333	2.143207	2.435507
H	-5.083593	3.356636	0.286146

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	1.438007
O1	C10	1.331579
O2	C10	1.208966
O3	C17	1.348060
O3	C18	1.353791
C4	C7	1.508548
C4	C6	1.521119
C4	C8	1.508016
C4	C5	1.499376
C5	C9	1.483869
C5	C6	1.508485
C5	H26	1.086229
C6	C10	1.476026
C6	H27	1.085283
C7	H30	1.089656
C7	H28	1.091846
C7	H29	1.092273
C8	H32	1.088077
C8	H33	1.092142
C8	H31	1.092247
C9	H34	1.086595
C9	C11	1.335708
C11	C12	1.498430
C11	C13	1.497865
C12	H36	1.093473
C12	H35	1.090115
C12	H37	1.093413
C13	H39	1.093391
C13	H38	1.088970
C13	H40	1.093429
C14	C15	1.487606
C14	H42	1.088810
C14	H41	1.090227
C15	C17	1.354461
C15	C16	1.432802
C16	H43	1.079225
C16	C18	1.353399
C17	H44	1.078728
C18	C19	1.485983
C19	C20	1.510588
C19	H45	1.093296
C19	H46	1.091119
C20	C22	1.391150
C20	C21	1.392621
C21	H47	1.084234
C21	C23	1.387156
C22	H48	1.083886
C22	C24	1.389331
C23	H49	1.082813
C23	C25	1.389257
C24	H50	1.082836
C24	C25	1.387808
C25	H51	1.082584

Solvation input


CPCM Dielectric	-0.02517395Eh
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	-1079.75411683	Eh
Nuclear Repulsion	2073.21160983	Eh
Electronic Energy	-3152.96572666	Eh
One Electron Energy	-5585.97503286	Eh
Two Electron Energy	2433.00930620	Eh
Potential Energy	-2154.61506418	Eh
Kinetic Energy	1074.86094734	Eh
Virial Ratio	2.00455237
Dispersion correction	-0.022165577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.24092	-23.24739	-0.00646
y	19.38604	-19.30954	0.07650
z	-7.37937	6.30254	-1.07683
μ [Debye]			2.74404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75411683	Eh
Final Single Point Energy	-1079.77628241
CPCM Dielectric	-0.02517395	Eh
Nuclear Repulsion	2073.21160983	Eh
Dispersion correction	-0.022165577	Eh

Report data

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