Resmethrin_RR_CONF428_octanol

Title:	Resmethrin_RR_CONF428_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405235
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_CONF428_octanol
O	0.928862	-1.448020	-1.222603
O	2.201021	-1.642342	0.606056
O	-1.909061	-2.246540	2.130568
C	4.055981	0.181598	-1.221758
C	3.504252	0.959495	-0.061941
C	2.564139	0.159759	-0.931087
C	4.474073	0.922114	-2.468599
C	4.909449	-1.029013	-0.935030
C	3.424919	2.438157	-0.079315
C	1.905383	-1.053738	-0.407162
C	4.112117	3.269388	0.710152
C	3.950773	4.755050	0.591522
C	5.094495	2.826779	1.750738
C	0.168377	-2.609848	-0.857960
C	-0.838284	-2.304757	0.191629
C	-2.017318	-1.500731	0.050172
C	-0.830702	-2.724639	1.477002
C	-2.628322	-1.499793	1.258847
C	-3.865933	-0.859292	1.785220
C	-4.628791	-0.161798	0.693194
C	-5.680992	-0.799929	0.043586
C	-4.269895	1.121423	0.288960
C	-6.361368	-0.170532	-0.990562
C	-4.945353	1.752141	-0.746580
C	-5.993296	1.106571	-1.390347
H	3.708240	0.510375	0.905081
H	1.960513	0.723102	-1.635432
H	3.810815	1.752202	-2.709926
H	4.484844	0.249704	-3.329015
H	5.481825	1.327550	-2.353270
H	5.961087	-0.735344	-0.903661
H	4.804708	-1.782001	-1.719718
H	4.679653	-1.501691	0.017866
H	2.752914	2.875758	-0.812592
H	4.903217	5.235403	0.350542
H	3.231227	5.032781	-0.178937
H	3.616863	5.192526	1.536439
H	6.087060	3.231572	1.534465
H	4.816807	3.209659	2.736424
H	5.193014	1.745430	1.828652
H	0.828324	-3.422249	-0.549523
H	-0.320432	-2.912155	-1.783660
H	-2.354358	-0.997469	-0.842763
H	-0.151604	-3.344913	2.041957
H	-3.601293	-0.145567	2.572701
H	-4.497893	-1.617147	2.258043
H	-5.972509	-1.798126	0.349472
H	-3.452207	1.630321	0.786815
H	-7.181943	-0.678191	-1.481973
H	-4.654042	2.749782	-1.050297
H	-6.523198	1.598610	-2.196101

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	1.331914
O1	C14	1.435669
O2	C10	1.208498
O3	C17	1.348549
O3	C18	1.354572
C4	C6	1.520052
C4	C7	1.509231
C4	C8	1.508708
C4	C5	1.501567
C5	C6	1.509571
C5	H26	1.085565
C5	C9	1.480891
C6	C10	1.476832
C6	H27	1.085275
C7	H30	1.092357
C7	H29	1.092047
C7	H28	1.089585
C8	H32	1.092564
C8	H31	1.092322
C8	H33	1.088229
C9	C11	1.336579
C9	H34	1.086637
C11	C13	1.497928
C11	C12	1.499099
C12	H35	1.093600
C12	H36	1.090178
C12	H37	1.093503
C13	H38	1.093534
C13	H40	1.088619
C13	H39	1.093291
C14	H41	1.091173
C14	C15	1.485962
C14	H42	1.089607
C15	C16	1.434081
C15	C17	1.352236
C16	H43	1.078982
C16	C18	1.354335
C17	H44	1.079392
C18	C19	1.489628
C19	H45	1.095246
C19	C20	1.503653
C19	H46	1.094203
C20	C21	1.391520
C20	C22	1.392432
C21	C23	1.388710
C21	H47	1.083949
C22	H48	1.084182
C22	C24	1.387945
C23	C25	1.387911
C23	H49	1.082842
C24	C25	1.389022
C24	H50	1.082771
C25	H51	1.082653

Solvation input


CPCM Dielectric	-0.02495808Eh
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	-1079.75486165	Eh
Nuclear Repulsion	2055.23491095	Eh
Electronic Energy	-3134.98977260	Eh
One Electron Energy	-5549.76588403	Eh
Two Electron Energy	2414.77611143	Eh
Potential Energy	-2154.60092179	Eh
Kinetic Energy	1074.84606014	Eh
Virial Ratio	2.00456698
Dispersion correction	-0.022025533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.88177	-25.99952	-0.11775
y	17.63171	-17.07670	0.55501
z	-4.64853	3.79950	-0.84904
μ [Debye]			2.59557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75486165	Eh
Final Single Point Energy	-1079.77688718
CPCM Dielectric	-0.02495808	Eh
Nuclear Repulsion	2055.23491095	Eh
Dispersion correction	-0.022025533	Eh

Report data

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