Resmethrin_RR_CONF595_octanol

Title:	Resmethrin_RR_CONF595_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405199
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_CONF595_octanol
O	1.764582	-1.965532	-0.050771
O	1.837801	-0.090175	1.166957
O	-2.275708	-0.917696	-0.634571
C	4.596798	0.269638	-0.312406
C	3.557299	1.108634	-0.989567
C	3.279410	-0.361935	-0.729245
C	5.812336	-0.186068	-1.084009
C	4.895488	0.540626	1.141871
C	3.685227	1.572526	-2.384128
C	2.238097	-0.750497	0.238484
C	3.402826	2.793934	-2.850323
C	3.579237	3.114699	-4.304535
C	2.906677	3.936952	-2.018122
C	0.726684	-2.508056	0.760074
C	-0.618358	-2.012540	0.354373
C	-1.868881	-2.503742	0.849472
C	-0.931099	-1.052582	-0.545658
C	-2.838443	-1.804192	0.213803
C	-4.322036	-1.818758	0.313170
C	-4.851810	-0.674481	1.145023
C	-5.001182	0.597749	0.597806
C	-5.173092	-0.869958	2.485051
C	-5.461466	1.651460	1.375641
C	-5.637100	0.181356	3.264466
C	-5.780992	1.446581	2.711736
H	3.032390	1.777043	-0.315880
H	3.348595	-1.014737	-1.592482
H	5.583786	-0.480382	-2.107510
H	6.272602	-1.046168	-0.593419
H	6.560434	0.608447	-1.125497
H	5.171192	-0.377176	1.666273
H	4.063616	0.996097	1.674839
H	5.743216	1.225509	1.215966
H	4.041109	0.834771	-3.097635
H	3.946131	2.260715	-4.874513
H	2.636212	3.437806	-4.753967
H	4.284277	3.939095	-4.443284
H	2.758862	3.690150	-0.968100
H	3.607861	4.775491	-2.062019
H	1.955452	4.313047	-2.406359
H	0.914445	-2.313771	1.818914
H	0.787672	-3.587600	0.616684
H	-2.019887	-3.279367	1.584379
H	-0.345333	-0.410626	-1.185124
H	-4.620310	-2.768398	0.759103
H	-4.759978	-1.788611	-0.688318
H	-4.761296	0.767280	-0.445547
H	-5.063362	-1.855538	2.922975
H	-5.574132	2.634771	0.936286
H	-5.888739	0.010038	4.303703
H	-6.144310	2.267194	3.317186

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	1.424442
O1	C10	1.335738
O2	C10	1.207611
O3	C17	1.354280
O3	C18	1.349920
C4	C5	1.497671
C4	C8	1.509163
C4	C6	1.519260
C4	C7	1.510156
C5	C9	1.475250
C5	H26	1.084506
C5	C6	1.519066
C6	H27	1.084488
C6	C10	1.473707
C7	H29	1.091923
C7	H28	1.089225
C7	H30	1.092074
C8	H31	1.092415
C8	H32	1.087897
C8	H33	1.092336
C9	C11	1.337507
C9	H34	1.086290
C11	C12	1.499581
C11	C13	1.498403
C12	H37	1.093600
C12	H35	1.090309
C12	H36	1.093473
C13	H38	1.088718
C13	H39	1.093953
C13	H40	1.094077
C14	H41	1.092769
C14	C15	1.489721
C14	H42	1.090732
C15	C17	1.352547
C15	C16	1.431856
C16	H43	1.079113
C16	C18	1.354066
C17	H44	1.078956
C18	C19	1.486988
C19	H45	1.090706
C19	H46	1.093472
C19	C20	1.510632
C20	C21	1.392956
C20	C22	1.391800
C21	C23	1.388235
C21	H47	1.083915
C22	C24	1.388543
C22	H48	1.084060
C23	C25	1.388964
C23	H49	1.082879
C24	C25	1.388168
C24	H50	1.082906
C25	H51	1.082578

Solvation input


CPCM Dielectric	-0.02766985Eh
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	-1079.75398835	Eh
Nuclear Repulsion	2044.46527279	Eh
Electronic Energy	-3124.21926114	Eh
One Electron Energy	-5528.27275649	Eh
Two Electron Energy	2404.05349535	Eh
Potential Energy	-2154.59462528	Eh
Kinetic Energy	1074.84063693	Eh
Virial Ratio	2.00457124
Dispersion correction	-0.021619299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.88034	-23.51956	0.36078
y	13.72199	-14.37852	-0.65653
z	-9.26966	8.73562	-0.53405
μ [Debye]			2.33844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75398835	Eh
Final Single Point Energy	-1079.77560765
CPCM Dielectric	-0.02766985	Eh
Nuclear Repulsion	2044.46527279	Eh
Dispersion correction	-0.021619299	Eh

Report data

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