Resmethrin_RS_CONF101_octanol

Title:	Resmethrin_RS_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444976
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_CONF101_octanol
O	1.709950	2.068439	1.135739
O	1.976520	1.162528	-0.887376
O	-2.004844	2.648803	-1.125148
C	1.158371	-1.395049	0.780218
C	2.635507	-1.514662	0.546314
C	2.065984	-0.210847	1.085428
C	0.196808	-1.351279	-0.382050
C	0.585316	-2.095777	1.988034
C	3.236124	-1.662300	-0.794598
C	1.932868	1.037645	0.313220
C	4.177409	-2.552153	-1.131543
C	4.714194	-2.598238	-2.531427
C	4.796396	-3.552479	-0.201848
C	1.184421	3.273593	0.556807
C	-0.219146	3.036788	0.129408
C	-1.303621	2.630360	0.972642
C	-0.708493	3.022163	-1.130890
C	-2.359259	2.399972	0.157995
C	-3.709795	1.825906	0.398128
C	-3.685133	0.326450	0.206525
C	-3.509436	-0.518109	1.299017
C	-3.770370	-0.232371	-1.066252
C	-3.423147	-1.893022	1.126075
C	-3.682333	-1.606652	-1.242234
C	-3.508061	-2.441616	-0.146387
H	3.154345	-2.059857	1.327110
H	2.239142	-0.042786	2.142333
H	-0.130641	-2.365491	-0.619069
H	-0.693104	-0.771917	-0.125674
H	0.614791	-0.928515	-1.291652
H	0.334190	-3.131200	1.747766
H	1.286077	-2.109840	2.823968
H	-0.328710	-1.603613	2.327886
H	2.881904	-1.001221	-1.574834
H	4.527938	-3.571409	-2.994188
H	5.798706	-2.457375	-2.541119
H	4.271967	-1.832857	-3.169454
H	4.277304	-3.654478	0.748389
H	5.834871	-3.288657	0.013767
H	4.822434	-4.540407	-0.666791
H	1.805763	3.625785	-0.268069
H	1.242939	4.008891	1.358543
H	-1.287609	2.506046	2.044549
H	-0.269389	3.247194	-2.090521
H	-4.441919	2.285967	-0.269893
H	-4.013023	2.065466	1.418033
H	-3.439327	-0.097420	2.295589
H	-3.910161	0.409399	-1.928380
H	-3.290941	-2.536012	1.987092
H	-3.752823	-2.025921	-2.237960
H	-3.441043	-3.513338	-0.283375

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	1.436572
O1	C10	1.337448
O2	C10	1.207863
O3	C18	1.354246
O3	C17	1.349058
C4	C6	1.522908
C4	C5	1.500316
C4	C8	1.509381
C4	C7	1.509101
C5	C9	1.476680
C5	C6	1.521491
C5	H26	1.084469
C6	H27	1.084102
C6	C10	1.474028
C7	H28	1.091800
C7	H29	1.092398
C7	H30	1.086653
C8	H31	1.092197
C8	H32	1.090894
C8	H33	1.092322
C9	H34	1.082250
C9	C11	1.338427
C11	C13	1.499376
C11	C12	1.499979
C12	H36	1.093665
C12	H35	1.093573
C12	H37	1.090161
C13	H39	1.092942
C13	H38	1.087571
C13	H40	1.092178
C14	H42	1.089435
C14	H41	1.091112
C14	C15	1.486185
C15	C17	1.352045
C15	C16	1.432590
C16	C18	1.353181
C16	H43	1.079210
C17	H44	1.079047
C18	C19	1.486998
C19	C20	1.511849
C19	H46	1.090661
C19	H45	1.092664
C20	C21	1.392009
C20	C22	1.392662
C21	H47	1.083997
C21	C23	1.388431
C22	C24	1.388297
C22	H48	1.083824
C23	C25	1.388281
C23	H49	1.082712
C24	C25	1.388674
C24	H50	1.082694
C25	H51	1.082518

Solvation input


CPCM Dielectric	-0.02541086Eh
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	-1079.74888524	Eh
Nuclear Repulsion	2205.78232093	Eh
Electronic Energy	-3285.53120617	Eh
One Electron Energy	-5851.35347924	Eh
Two Electron Energy	2565.82227307	Eh
Potential Energy	-2154.60940419	Eh
Kinetic Energy	1074.86051896	Eh
Virial Ratio	2.00454791
Dispersion correction	-0.027107646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.05005	-13.40943	-0.35938
y	-21.67571	21.32159	-0.35412
z	0.34173	0.82966	1.17138
μ [Debye]			3.24186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74888524	Eh
Final Single Point Energy	-1079.77599288
CPCM Dielectric	-0.02541086	Eh
Nuclear Repulsion	2205.78232093	Eh
Dispersion correction	-0.027107646	Eh

Report data

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