Resmethrin_RS_CONF82_octanol

Title:	Resmethrin_RS_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408944
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_CONF82_octanol
O	2.176008	2.040984	-0.441742
O	2.313108	0.800009	1.409601
O	-1.890674	0.705268	-1.276889
C	4.981802	-0.300657	0.290134
C	3.939324	-1.049811	-0.467286
C	3.875976	0.482717	-0.383699
C	5.081543	-0.409737	1.792085
C	6.334295	-0.161246	-0.371147
C	2.923942	-1.908343	0.191458
C	2.735723	1.096746	0.317306
C	1.729757	-2.202007	-0.330194
C	0.773439	-3.116832	0.370041
C	1.251635	-1.657507	-1.641607
C	0.942467	2.628153	0.004694
C	-0.215868	1.723249	-0.234468
C	-0.775725	0.728637	0.634188
C	-0.939418	1.654022	-1.377045
C	-1.787063	0.143076	-0.048624
C	-2.753480	-0.934111	0.290140
C	-4.177139	-0.435227	0.318968
C	-4.971461	-0.484536	-0.822599
C	-4.707681	0.114671	1.482372
C	-6.270666	0.004578	-0.802089
C	-6.006587	0.602287	1.506928
C	-6.792186	0.549499	0.362921
H	4.238389	-1.385100	-1.457052
H	4.158314	0.997689	-1.294790
H	5.502234	0.504796	2.214658
H	4.135378	-0.597222	2.290542
H	5.757099	-1.227768	2.051383
H	6.958047	-1.031336	-0.155657
H	6.253215	-0.074199	-1.455756
H	6.860438	0.723017	-0.005653
H	3.191677	-2.348877	1.147322
H	1.194088	-3.534072	1.285073
H	0.475287	-3.948310	-0.274407
H	-0.146371	-2.586649	0.633848
H	1.316374	-2.420377	-2.422809
H	1.819512	-0.792500	-1.980477
H	0.200498	-1.367561	-1.584733
H	0.844656	3.535636	-0.589563
H	1.011869	2.923105	1.052526
H	-0.467119	0.488676	1.638865
H	-0.892202	2.201687	-2.306096
H	-2.474333	-1.336521	1.264913
H	-2.662501	-1.755108	-0.427306
H	-4.574732	-0.915534	-1.734386
H	-4.099335	0.159406	2.378395
H	-6.877212	-0.043005	-1.697566
H	-6.406778	1.022138	2.421122
H	-7.806244	0.927765	0.380967

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	C14	1.437253
O1	C10	1.334549
O2	C10	1.208207
O3	C17	1.347239
O3	C18	1.354780
C4	C7	1.509206
C4	C6	1.513465
C4	C8	1.511941
C4	C5	1.490529
C5	H26	1.086966
C5	C9	1.483921
C5	C6	1.536113
C6	H27	1.083973
C6	C10	1.472622
C7	H28	1.091751
C7	H29	1.085743
C7	H30	1.092147
C8	H32	1.091113
C8	H33	1.091940
C8	H31	1.092044
C9	H34	1.086015
C9	C11	1.335828
C11	C13	1.498294
C11	C12	1.497257
C12	H36	1.093418
C12	H37	1.093955
C12	H35	1.090100
C13	H39	1.088832
C13	H38	1.093818
C13	H40	1.091876
C14	H41	1.089144
C14	H42	1.090764
C14	C15	1.489225
C15	C17	1.354178
C15	C16	1.434314
C16	H43	1.078051
C16	C18	1.353484
C17	H44	1.079492
C18	C19	1.486289
C19	H45	1.090889
C19	C20	1.508815
C19	H46	1.094094
C20	C22	1.391895
C20	C21	1.391601
C21	H47	1.083748
C21	C23	1.388376
C22	H48	1.083948
C22	C24	1.387634
C23	H49	1.082609
C23	C25	1.387865
C24	H50	1.082672
C24	C25	1.388778
C25	H51	1.082462

Solvation input


CPCM Dielectric	-0.02570285Eh
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	-1079.75031077	Eh
Nuclear Repulsion	2167.29258564	Eh
Electronic Energy	-3247.04289641	Eh
One Electron Energy	-5774.20692178	Eh
Two Electron Energy	2527.16402537	Eh
Potential Energy	-2154.61423274	Eh
Kinetic Energy	1074.86392197	Eh
Virial Ratio	2.00454605
Dispersion correction	-0.026928789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.37651	-16.22199	0.15452
y	-11.78216	11.72464	-0.05752
z	0.60216	-1.39065	-0.78849
μ [Debye]			2.04753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75031077	Eh
Final Single Point Energy	-1079.77723956
CPCM Dielectric	-0.02570285	Eh
Nuclear Repulsion	2167.29258564	Eh
Dispersion correction	-0.026928789	Eh

Report data

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