Resmethrin_RR_CONF46_octanol

Title:	Resmethrin_RR_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409364
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_CONF46_octanol
O	1.657878	-2.138100	-0.172158
O	0.997148	-1.028537	-2.000436
O	-2.188671	-3.290267	1.488251
C	1.415937	1.370176	0.016408
C	2.474299	1.377920	-1.048352
C	2.208581	0.104978	-0.277154
C	1.683146	2.022101	1.351600
C	-0.028281	1.483862	-0.410353
C	3.774930	2.056204	-0.883041
C	1.559341	-1.047031	-0.930307
C	4.376826	2.846494	-1.777902
C	5.722633	3.443315	-1.493255
C	3.812627	3.199778	-3.120936
C	0.865238	-3.288121	-0.517016
C	-0.497836	-3.141590	0.060034
C	-1.558585	-2.284370	-0.378681
C	-0.945890	-3.722886	1.197988
C	-2.554873	-2.406998	0.530183
C	-3.860255	-1.705840	0.687003
C	-3.659546	-0.248292	1.032323
C	-3.074826	0.116605	2.244314
C	-4.015527	0.751643	0.134406
C	-2.851412	1.450898	2.548400
C	-3.793071	2.090282	0.436612
C	-3.209643	2.443774	1.643811
H	2.075247	1.370626	-2.056839
H	2.930966	-0.158049	0.488176
H	1.004547	1.624857	2.109492
H	1.514757	3.099540	1.292593
H	2.700046	1.863587	1.708705
H	-0.207195	1.126130	-1.422146
H	-0.334869	2.531395	-0.379464
H	-0.684158	0.930867	0.266553
H	4.292583	1.874558	0.054773
H	5.682062	4.535805	-1.512777
H	6.114329	3.138729	-0.522595
H	6.450258	3.150026	-2.255241
H	2.767473	2.924275	-3.245311
H	3.891898	4.274584	-3.297352
H	4.381325	2.714389	-3.918165
H	1.382733	-4.136342	-0.071105
H	0.845210	-3.435741	-1.596993
H	-1.572695	-1.646218	-1.247523
H	-0.506358	-4.438722	1.875747
H	-4.448692	-2.202152	1.462251
H	-4.432658	-1.787347	-0.238848
H	-2.788807	-0.649179	2.956562
H	-4.470108	0.484105	-0.812403
H	-2.396748	1.717620	3.494209
H	-4.076500	2.855771	-0.274625
H	-3.034158	3.485474	1.880367

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	1.332265
O1	C14	1.438664
O2	C10	1.208958
O3	C17	1.347559
O3	C18	1.353574
C4	C5	1.501301
C4	C6	1.521575
C4	C7	1.509684
C4	C8	1.510237
C5	H26	1.084593
C5	C6	1.511864
C5	C9	1.476156
C6	C10	1.474872
C6	H27	1.084783
C7	H29	1.092113
C7	H30	1.089374
C7	H28	1.092108
C8	H33	1.092785
C8	H32	1.091914
C8	H31	1.087983
C9	H34	1.086487
C9	C11	1.337017
C11	C13	1.498956
C11	C12	1.499472
C12	H35	1.093417
C12	H36	1.090128
C12	H37	1.093654
C13	H39	1.092069
C13	H38	1.087988
C13	H40	1.092975
C14	H42	1.090203
C14	H41	1.089090
C14	C15	1.487424
C15	C16	1.432650
C15	C17	1.354104
C16	H43	1.078111
C16	C18	1.354127
C17	H44	1.079336
C18	C19	1.490046
C19	C20	1.511283
C19	H46	1.091553
C19	H45	1.092517
C20	C21	1.394263
C20	C22	1.390269
C21	C23	1.386622
C21	H47	1.084218
C22	H48	1.083821
C22	C24	1.390241
C23	H49	1.082781
C23	C25	1.390113
C24	C25	1.386605
C24	H50	1.082665
C25	H51	1.082540

Solvation input


CPCM Dielectric	-0.02459064Eh
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	-1079.75241529	Eh
Nuclear Repulsion	2165.33210718	Eh
Electronic Energy	-3245.08452247	Eh
One Electron Energy	-5770.06883819	Eh
Two Electron Energy	2524.98431572	Eh
Potential Energy	-2154.60726171	Eh
Kinetic Energy	1074.85484642	Eh
Virial Ratio	2.00455649
Dispersion correction	-0.025875875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.11947	-16.00310	0.11637
y	23.21831	-22.97954	0.23877
z	-4.68046	5.38089	0.70043
μ [Debye]			1.90407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75241529	Eh
Final Single Point Energy	-1079.77829117
CPCM Dielectric	-0.02459064	Eh
Nuclear Repulsion	2165.33210718	Eh
Dispersion correction	-0.025875875	Eh

Report data

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