Resmethrin_RS_CONF11_octanol

Title:	Resmethrin_RS_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444974
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_CONF11_octanol
O	2.157007	1.992426	0.004064
O	1.786118	0.235880	1.338085
O	-1.996374	3.395703	-0.764766
C	4.247437	-1.009016	-0.123827
C	3.028577	-1.467864	-0.843714
C	3.225420	0.025215	-0.564558
C	4.450080	-1.327292	1.336420
C	5.541050	-0.987395	-0.903491
C	1.966341	-2.266582	-0.185440
C	2.325102	0.718665	0.370338
C	0.696990	-2.329819	-0.593572
C	-0.303323	-3.197701	0.104613
C	0.167336	-1.539926	-1.750979
C	1.266033	2.815231	0.771981
C	-0.118717	2.763930	0.232723
C	-1.062307	1.682323	0.281028
C	-0.747946	3.768422	-0.417945
C	-2.183228	2.123534	-0.338055
C	-3.516812	1.524428	-0.622503
C	-3.663402	0.131506	-0.072735
C	-3.721061	-0.085734	1.302779
C	-3.758841	-0.963423	-0.925683
C	-3.867619	-1.367689	1.811999
C	-3.914787	-2.248019	-0.419324
C	-3.968046	-2.453898	0.951311
H	3.177041	-1.697910	-1.895797
H	3.516410	0.623583	-1.420056
H	5.089463	-0.575368	1.803507
H	3.530452	-1.380595	1.912189
H	4.955804	-2.290594	1.434484
H	6.231763	-0.243828	-0.500825
H	6.034527	-1.960321	-0.851643
H	5.379845	-0.754563	-1.957165
H	2.261739	-2.867625	0.669665
H	-0.806051	-3.870874	-0.595087
H	-1.086520	-2.589186	0.564771
H	0.152893	-3.804223	0.887357
H	0.021589	-2.178839	-2.626053
H	0.821193	-0.721673	-2.047934
H	-0.811247	-1.116150	-1.518225
H	1.664029	3.826722	0.688328
H	1.296879	2.532850	1.825116
H	-0.919917	0.713625	0.731896
H	-0.443532	4.768478	-0.686764
H	-3.687014	1.512498	-1.703028
H	-4.295193	2.170233	-0.202146
H	-3.653274	0.755659	1.982761
H	-3.716146	-0.811440	-1.997931
H	-3.910241	-1.518686	2.883300
H	-3.990362	-3.087607	-1.098722
H	-4.086994	-3.454063	1.348227

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	1.335994
O1	C14	1.435458
O2	C10	1.208354
O3	C17	1.348250
O3	C18	1.354773
C4	C8	1.510556
C4	C7	1.508206
C4	C5	1.488086
C4	C6	1.519341
C5	H26	1.087125
C5	C9	1.483112
C5	C6	1.531653
C6	C10	1.471556
C6	H27	1.083788
C7	H29	1.086309
C7	H30	1.092394
C7	H28	1.091957
C8	H31	1.091841
C8	H33	1.091067
C8	H32	1.092151
C9	C11	1.334849
C9	H34	1.086148
C11	C13	1.498017
C11	C12	1.497100
C12	H36	1.093359
C12	H35	1.093379
C12	H37	1.090271
C13	H38	1.093255
C13	H39	1.088692
C13	H40	1.091506
C14	H41	1.090189
C14	H42	1.090772
C14	C15	1.486931
C15	C16	1.436165
C15	C17	1.352147
C16	H43	1.077930
C16	C18	1.354398
C17	H44	1.079372
C18	C19	1.489391
C19	H46	1.095281
C19	H45	1.093913
C19	C20	1.504648
C20	C21	1.393756
C20	C22	1.391222
C21	H47	1.083934
C21	C23	1.387153
C22	H48	1.083807
C22	C24	1.389570
C23	H49	1.082729
C23	C25	1.389503
C24	H50	1.082682
C24	C25	1.387034
C25	H51	1.082599

Solvation input


CPCM Dielectric	-0.02438874Eh
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	-1079.74995656	Eh
Nuclear Repulsion	2208.50721624	Eh
Electronic Energy	-3288.25717280	Eh
One Electron Energy	-5856.78280355	Eh
Two Electron Energy	2568.52563074	Eh
Potential Energy	-2154.61095265	Eh
Kinetic Energy	1074.86099608	Eh
Virial Ratio	2.00454846
Dispersion correction	-0.027771998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.18633	-12.04315	0.14317
y	-17.07239	17.28454	0.21215
z	-2.19008	1.45696	-0.73311
μ [Debye]			1.97372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74995656	Eh
Final Single Point Energy	-1079.77772856
CPCM Dielectric	-0.02438874	Eh
Nuclear Repulsion	2208.50721624	Eh
Dispersion correction	-0.027771998	Eh

Report data

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