Resmethrin_RR_CONF613_octanol

Title:	Resmethrin_RR_CONF613_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416150
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_CONF613_octanol
O	1.547388	-2.103904	-0.676369
O	2.158589	-1.231050	1.289557
O	-2.248481	-1.972624	1.563774
C	4.255383	0.203098	-0.615181
C	3.212620	1.163289	-0.126714
C	2.783642	-0.148575	-0.753427
C	4.985967	0.482012	-1.906369
C	5.114549	-0.496020	0.409145
C	2.898405	2.432816	-0.810709
C	2.147260	-1.187118	0.081508
C	2.722176	3.620130	-0.221528
C	2.372704	4.835255	-1.027679
C	2.824683	3.858227	1.256469
C	0.834205	-3.163065	-0.015257
C	-0.533766	-2.733878	0.380133
C	-1.697849	-2.688430	-0.454639
C	-0.937012	-2.283130	1.591658
C	-2.709209	-2.223283	0.314731
C	-4.139004	-1.929171	0.038137
C	-4.425933	-0.446047	0.020579
C	-5.039871	0.177747	1.101137
C	-4.054969	0.325626	-1.078342
C	-5.283794	1.545827	1.083814
C	-4.297743	1.690853	-1.099246
C	-4.914838	2.305805	-0.016675
H	3.110404	1.179358	0.952999
H	2.403754	-0.099044	-1.768324
H	5.817958	1.168883	-1.737178
H	4.346228	0.919475	-2.671925
H	5.399604	-0.441417	-2.316904
H	5.399915	-1.494269	0.069915
H	4.630720	-0.595758	1.378437
H	6.034506	0.071545	0.563630
H	2.787753	2.382854	-1.890215
H	3.141069	5.606777	-0.927764
H	2.258057	4.610271	-2.088098
H	1.439424	5.284401	-0.676680
H	3.330488	4.804824	1.458461
H	1.832053	3.936140	1.709217
H	3.367640	3.079479	1.789432
H	1.400784	-3.531954	0.840025
H	0.785559	-3.962302	-0.753514
H	-1.765314	-2.975539	-1.492736
H	-0.423720	-2.145972	2.530710
H	-4.773605	-2.421123	0.780361
H	-4.386909	-2.370109	-0.928956
H	-5.335483	-0.409485	1.962831
H	-3.573793	-0.147693	-1.926901
H	-5.765140	2.016782	1.931692
H	-4.008634	2.275605	-1.963532
H	-5.108387	3.370822	-0.033382

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	1.332186
O1	C14	1.437888
O2	C10	1.208901
O3	C17	1.348014
O3	C18	1.354699
C4	C5	1.499307
C4	C6	1.519476
C4	C7	1.509540
C4	C8	1.508700
C5	H26	1.084660
C5	C9	1.475899
C5	C6	1.515842
C6	H27	1.084797
C6	C10	1.476709
C7	H29	1.089365
C7	H30	1.091950
C7	H28	1.092074
C8	H31	1.092251
C8	H32	1.087918
C8	H33	1.091932
C9	C11	1.337126
C9	H34	1.086312
C11	C13	1.500558
C11	C12	1.499513
C12	H36	1.090069
C12	H35	1.093441
C12	H37	1.093592
C13	H39	1.093785
C13	H38	1.092101
C13	H40	1.088715
C14	C15	1.487239
C14	H42	1.089114
C14	H41	1.090228
C15	C17	1.354095
C15	C16	1.433178
C16	H43	1.079180
C16	C18	1.353197
C17	H44	1.078934
C18	C19	1.485705
C19	C20	1.510726
C19	H46	1.091399
C19	H45	1.093449
C20	C21	1.390555
C20	C22	1.393098
C21	C23	1.389763
C21	H47	1.083856
C22	C24	1.386802
C22	H48	1.084257
C23	C25	1.387361
C23	H49	1.082769
C24	C25	1.389580
C24	H50	1.082825
C25	H51	1.082590

Solvation input


CPCM Dielectric	-0.02574594Eh
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	-1079.75512091	Eh
Nuclear Repulsion	2077.29977853	Eh
Electronic Energy	-3157.05489944	Eh
One Electron Energy	-5594.14932954	Eh
Two Electron Energy	2437.09443009	Eh
Potential Energy	-2154.60599789	Eh
Kinetic Energy	1074.85087698	Eh
Virial Ratio	2.00456272
Dispersion correction	-0.021660435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.04203	-21.08039	-0.03836
y	18.82529	-18.87222	-0.04693
z	-5.38687	4.32714	-1.05973
μ [Debye]			2.69802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75512091	Eh
Final Single Point Energy	-1079.77678135
CPCM Dielectric	-0.02574594	Eh
Nuclear Repulsion	2077.29977853	Eh
Dispersion correction	-0.021660435	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License