Resmethrin_RR_CONF1009_octanol

Title:	Resmethrin_RR_CONF1009_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462871
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF1009_octanol
O	1.490477	-0.982795	0.174456
O	3.174815	-0.645277	1.598256
O	-2.489765	-1.510201	-0.635126
C	4.832609	-0.313500	-1.064068
C	4.489733	1.028629	-0.516529
C	3.388737	0.000459	-0.700746
C	5.097379	-0.456352	-2.543415
C	5.648847	-1.261815	-0.221721
C	4.502253	2.257934	-1.352548
C	2.718159	-0.566416	0.481452
C	3.617571	3.254977	-1.268211
C	3.717913	4.465698	-2.144878
C	2.466273	3.264098	-0.310745
C	0.670257	-1.492020	1.222355
C	-0.712485	-1.600747	0.688072
C	-1.866295	-2.026995	1.420775
C	-1.154489	-1.302402	-0.554490
C	-2.914849	-1.950072	0.567374
C	-4.374599	-2.175485	0.735867
C	-5.124707	-0.866219	0.809902
C	-5.529118	-0.209939	-0.349126
C	-5.377262	-0.269020	2.041370
C	-6.169193	1.019914	-0.278008
C	-6.020076	0.958721	2.115706
C	-6.415055	1.609340	0.954641
H	4.778117	1.172533	0.522497
H	2.733539	0.158101	-1.549911
H	4.470569	0.199395	-3.147858
H	4.909138	-1.481466	-2.868262
H	6.139504	-0.225307	-2.773807
H	6.707989	-1.136636	-0.454785
H	5.388768	-2.300842	-0.433345
H	5.530935	-1.096825	0.846468
H	5.314252	2.348690	-2.069213
H	2.807813	4.594495	-2.736877
H	3.827607	5.375055	-1.548237
H	4.561737	4.410474	-2.832608
H	2.426642	2.385748	0.330194
H	2.515442	4.143000	0.337098
H	1.515869	3.332719	-0.846399
H	0.690293	-0.824489	2.087976
H	1.042769	-2.465670	1.553926
H	-1.905081	-2.338852	2.452803
H	-0.670209	-0.949193	-1.450336
H	-4.526008	-2.746958	1.652248
H	-4.757982	-2.784177	-0.087276
H	-5.346255	-0.663131	-1.316395
H	-5.068100	-0.769462	2.951736
H	-6.476797	1.518906	-1.188170
H	-6.211672	1.407707	3.082113
H	-6.914927	2.567788	1.010554

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	1.424838
O1	C10	1.332224
O2	C10	1.209134
O3	C17	1.353752
O3	C18	1.349144
C4	C6	1.521624
C4	C7	1.509628
C4	C8	1.508342
C4	C5	1.489521
C5	H26	1.087864
C5	C9	1.486699
C5	C6	1.517650
C6	H27	1.084074
C6	C10	1.472622
C7	H28	1.090067
C7	H29	1.091705
C7	H30	1.092010
C8	H31	1.091682
C8	H32	1.091789
C8	H33	1.087268
C9	C11	1.335616
C9	H34	1.086825
C11	C13	1.497435
C11	C12	1.498152
C12	H35	1.093313
C12	H36	1.093135
C12	H37	1.089982
C13	H40	1.093116
C13	H39	1.092972
C13	H38	1.088059
C14	H42	1.093937
C14	C15	1.486356
C14	H41	1.093297
C15	C17	1.352160
C15	C16	1.431719
C16	H43	1.078815
C16	C18	1.354133
C17	H44	1.077879
C18	C19	1.486631
C19	H45	1.090532
C19	H46	1.093185
C19	C20	1.510735
C20	C21	1.391976
C20	C22	1.391741
C21	H47	1.083712
C21	C23	1.388269
C22	H48	1.083877
C22	C24	1.387834
C23	H49	1.082593
C23	C25	1.388270
C24	H50	1.082700
C24	C25	1.388303
C25	H51	1.082414

Solvation input


CPCM Dielectric	-0.02458596Eh
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	-1079.75281986	Eh
Nuclear Repulsion	2034.03094731	Eh
Electronic Energy	-3113.78376717	Eh
One Electron Energy	-5506.94246320	Eh
Two Electron Energy	2393.15869603	Eh
Potential Energy	-2154.62308466	Eh
Kinetic Energy	1074.87026480	Eh
Virial Ratio	2.00454246
Dispersion correction	-0.022041469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.75179	-22.19627	-0.44448
y	12.62714	-12.53124	0.09589
z	-8.40074	7.83677	-0.56397
μ [Debye]			1.84140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75281986	Eh
Final Single Point Energy	-1079.77486133
CPCM Dielectric	-0.02458596	Eh
Nuclear Repulsion	2034.03094731	Eh
Dispersion correction	-0.022041469	Eh

Report data

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