Resmethrin_RS_CONF69_octanol

Title:	Resmethrin_RS_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444918
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_CONF69_octanol
O	2.191642	2.081245	0.252867
O	1.789679	0.236281	1.446927
O	-1.700508	2.192960	-1.693939
C	4.527777	-0.796878	0.411936
C	3.552892	-1.128262	-0.662181
C	3.618576	0.301992	-0.101836
C	4.375881	-1.364857	1.801897
C	5.974809	-0.649773	0.001095
C	2.370493	-1.992091	-0.440890
C	2.456404	0.828514	0.631309
C	1.267102	-1.935889	-1.190704
C	0.098080	-2.832994	-0.931892
C	1.119897	-0.942881	-2.310093
C	0.983664	2.695173	0.731807
C	-0.193326	2.257944	-0.067643
C	-1.035033	1.112961	0.118918
C	-0.650793	2.867107	-1.187472
C	-1.931116	1.122064	-0.897399
C	-3.037372	0.205206	-1.293268
C	-3.845101	-0.275293	-0.115042
C	-3.890266	-1.621896	0.226184
C	-4.578699	0.633745	0.646018
C	-4.655904	-2.055847	1.302935
C	-5.343825	0.204753	1.718429
C	-5.385213	-1.144784	2.050932
H	3.966264	-1.179016	-1.667140
H	4.091155	1.026689	-0.754688
H	4.828936	-0.697596	2.537838
H	3.347417	-1.537507	2.104652
H	4.901760	-2.320167	1.862152
H	6.510557	0.015032	0.681798
H	6.478119	-1.618730	0.019054
H	6.075231	-0.244321	-1.006808
H	2.418567	-2.715178	0.367500
H	-0.793726	-2.246061	-0.690717
H	0.279945	-3.519418	-0.104972
H	-0.152883	-3.424788	-1.816162
H	0.199352	-1.102272	-2.872046
H	1.947991	-0.999740	-3.020309
H	1.098549	0.085497	-1.939002
H	1.151497	3.764465	0.608495
H	0.845010	2.499156	1.795700
H	-0.983153	0.386339	0.913827
H	-0.345281	3.760496	-1.710594
H	-2.633105	-0.654069	-1.836485
H	-3.691221	0.726813	-1.997448
H	-3.325962	-2.341516	-0.355741
H	-4.553027	1.687780	0.393444
H	-4.681492	-3.108697	1.553997
H	-5.912211	0.923399	2.295270
H	-5.984006	-1.480903	2.887749

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	1.335160
O1	C14	1.437185
O2	C10	1.208509
O3	C17	1.346434
O3	C18	1.354428
C4	C7	1.509193
C4	C5	1.487933
C4	C8	1.511401
C4	C6	1.515956
C5	C9	1.480958
C5	H26	1.087840
C5	C6	1.537507
C6	H27	1.083851
C6	C10	1.471520
C7	H28	1.091836
C7	H30	1.092152
C7	H29	1.085913
C8	H33	1.091029
C8	H31	1.091947
C8	H32	1.092026
C9	C11	1.335235
C9	H34	1.085661
C11	C13	1.503584
C11	C12	1.496126
C12	H36	1.089977
C12	H37	1.093223
C12	H35	1.094520
C13	H39	1.092419
C13	H40	1.093492
C13	H38	1.090229
C14	H41	1.089385
C14	H42	1.090649
C14	C15	1.488487
C15	C16	1.433270
C15	C17	1.354390
C16	H43	1.078217
C16	C18	1.354972
C17	H44	1.079416
C18	C19	1.490350
C19	H46	1.093372
C19	C20	1.507157
C19	H45	1.094016
C20	C21	1.389897
C20	C22	1.394177
C21	C23	1.390650
C21	H47	1.083941
C22	C24	1.385466
C22	H48	1.084178
C23	H49	1.082673
C23	C25	1.386155
C24	H50	1.082710
C24	C25	1.390511
C25	H51	1.082493

Solvation input


CPCM Dielectric	-0.02528398Eh
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	-1079.74759598	Eh
Nuclear Repulsion	2191.32698960	Eh
Electronic Energy	-3271.07458558	Eh
One Electron Energy	-5822.24203765	Eh
Two Electron Energy	2551.16745208	Eh
Potential Energy	-2154.60121755	Eh
Kinetic Energy	1074.85362158	Eh
Virial Ratio	2.00455315
Dispersion correction	-0.027410466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.09616	-13.84609	0.25007
y	-13.61832	13.88937	0.27105
z	-1.90589	1.10773	-0.79816
μ [Debye]			2.23485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74759598	Eh
Final Single Point Energy	-1079.77500644
CPCM Dielectric	-0.02528398	Eh
Nuclear Repulsion	2191.3269896	Eh
Dispersion correction	-0.027410466	Eh

Report data

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