Resmethrin_RR_CONF187_octanol

Title:	Resmethrin_RR_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405297
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_CONF187_octanol
O	1.479955	-1.588559	-0.931373
O	1.901541	-1.467594	1.260558
O	-2.715871	-2.289610	-0.633089
C	1.039572	1.490603	-0.395691
C	2.128645	1.187790	-1.373173
C	2.131225	0.491498	-0.032191
C	1.070508	2.792110	0.367804
C	-0.363703	1.011109	-0.685009
C	3.191015	2.177603	-1.696656
C	1.832168	-0.939439	0.173832
C	4.469964	1.883433	-1.944586
C	5.464523	2.951416	-2.284378
C	5.019935	0.490853	-1.909680
C	0.878041	-2.891625	-0.799077
C	-0.553016	-2.737464	-0.426140
C	-1.112545	-2.520495	0.874925
C	-1.580940	-2.586525	-1.295110
C	-2.423974	-2.241805	0.688455
C	-3.485552	-1.755418	1.609858
C	-3.459561	-0.244232	1.656420
C	-4.069774	0.510487	0.657680
C	-2.745590	0.414346	2.653434
C	-3.960493	1.894506	0.652169
C	-2.636905	1.798550	2.651724
C	-3.240193	2.542726	1.646806
H	1.818563	0.563546	-2.207157
H	2.843578	0.860916	0.697970
H	0.497337	2.704996	1.293400
H	0.620896	3.595780	-0.219809
H	2.081501	3.100291	0.634880
H	-0.881522	0.728374	0.234186
H	-0.394934	0.162794	-1.366064
H	-0.937926	1.815747	-1.149058
H	2.881659	3.217583	-1.761257
H	5.016464	3.945202	-2.292231
H	6.289991	2.959818	-1.567273
H	5.912145	2.776018	-3.266287
H	5.840132	0.414809	-1.190756
H	4.276554	-0.261258	-1.650987
H	5.440859	0.220851	-2.882118
H	1.431422	-3.504200	-0.087288
H	0.978605	-3.344105	-1.784084
H	-0.599324	-2.546053	1.822722
H	-1.646567	-2.659793	-2.370092
H	-3.299916	-2.163299	2.604244
H	-4.465462	-2.117291	1.290070
H	-4.632939	0.015151	-0.124750
H	-2.263300	-0.161512	3.435046
H	-4.437849	2.467941	-0.132504
H	-2.077274	2.295256	3.434440
H	-3.153007	3.621750	1.641197

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	1.329244
O1	C14	1.441452
O2	C10	1.210262
O3	C17	1.347033
O3	C18	1.354241
C4	C7	1.509239
C4	C5	1.494405
C4	C6	1.523827
C4	C8	1.510894
C5	C9	1.487616
C5	H26	1.086904
C5	C6	1.510980
C6	H27	1.084920
C6	C10	1.476300
C7	H28	1.092173
C7	H30	1.090143
C7	H29	1.092394
C8	H31	1.092243
C8	H32	1.088324
C8	H33	1.092024
C9	H34	1.086937
C9	C11	1.335558
C11	C12	1.498397
C11	C13	1.497653
C12	H36	1.093484
C12	H35	1.090151
C12	H37	1.093286
C13	H38	1.093324
C13	H40	1.093487
C13	H39	1.088673
C14	H41	1.090010
C14	H42	1.088618
C14	C15	1.486866
C15	C17	1.354444
C15	C16	1.432801
C16	C18	1.353619
C16	H43	1.078132
C17	H44	1.079473
C18	C19	1.487449
C19	H46	1.092447
C19	H45	1.090702
C19	C20	1.512127
C20	C21	1.392639
C20	C22	1.391947
C21	H47	1.083840
C21	C23	1.388338
C22	C24	1.388465
C22	H48	1.084036
C23	H49	1.082778
C23	C25	1.388641
C24	H50	1.082843
C24	C25	1.388386
C25	H51	1.082555

Solvation input


CPCM Dielectric	-0.02449777Eh
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	-1079.74832999	Eh
Nuclear Repulsion	2213.47481084	Eh
Electronic Energy	-3293.22314084	Eh
One Electron Energy	-5866.27404001	Eh
Two Electron Energy	2573.05089917	Eh
Potential Energy	-2154.60469463	Eh
Kinetic Energy	1074.85636464	Eh
Virial Ratio	2.00455127
Dispersion correction	-0.028500919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.16066	-16.37038	-0.20972
y	17.32662	-16.95004	0.37658
z	-6.36601	5.45375	-0.91226
μ [Debye]			2.56458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74832999	Eh
Final Single Point Energy	-1079.77683091
CPCM Dielectric	-0.02449777	Eh
Nuclear Repulsion	2213.47481084	Eh
Dispersion correction	-0.028500919	Eh

Report data

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