Resmethrin_RR_CONF603_octanol

Title:	Resmethrin_RR_CONF603_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416154
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_CONF603_octanol
O	1.680687	-1.751465	0.102622
O	1.810764	0.216921	1.156291
O	-1.980000	-0.295580	-1.323044
C	4.745530	0.202869	0.009202
C	3.870719	1.044251	-0.852924
C	3.434404	-0.373051	-0.503037
C	5.986291	-0.426358	-0.577574
C	4.907129	0.576960	1.462379
C	4.194553	1.397218	-2.256350
C	2.248514	-0.565523	0.346607
C	3.316111	1.888960	-3.135300
C	3.730030	2.262479	-4.525615
C	1.868355	2.111338	-2.821060
C	0.460372	-2.057450	0.771778
C	-0.698370	-1.378004	0.127078
C	-2.015895	-1.247454	0.672197
C	-0.739364	-0.784098	-1.087463
C	-2.750709	-0.582597	-0.252406
C	-4.176304	-0.156255	-0.314165
C	-4.819138	-0.109328	1.045902
C	-5.808951	-1.017100	1.404883
C	-4.427776	0.856442	1.971644
C	-6.401034	-0.961673	2.661505
C	-5.015072	0.913988	3.225812
C	-6.005313	0.003153	3.575325
H	3.313649	1.801674	-0.308090
H	3.542706	-1.109929	-1.290786
H	5.845007	-0.765025	-1.603958
H	6.287287	-1.294121	0.012671
H	6.818865	0.280456	-0.570533
H	5.052669	-0.308593	2.084436
H	4.060414	1.132130	1.859531
H	5.791709	1.206580	1.579333
H	5.222562	1.259738	-2.579135
H	3.530481	3.318901	-4.724775
H	4.790475	2.082277	-4.702604
H	3.162856	1.697166	-5.270016
H	1.615034	3.173007	-2.889605
H	1.234638	1.600129	-3.550704
H	1.579629	1.764307	-1.829777
H	0.517656	-1.810201	1.834069
H	0.361661	-3.141642	0.698666
H	-2.357709	-1.601158	1.632332
H	-0.005312	-0.624782	-1.862043
H	-4.736747	-0.834854	-0.964900
H	-4.233202	0.829821	-0.785040
H	-6.124329	-1.773766	0.695943
H	-3.656268	1.570358	1.706588
H	-7.173293	-1.673896	2.923413
H	-4.701868	1.672510	3.932072
H	-6.467609	0.049864	4.553130

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	1.337316
O1	C14	1.424979
O2	C10	1.208069
O3	C18	1.350051
O3	C17	1.354004
C4	C5	1.488784
C4	C6	1.520896
C4	C7	1.509874
C4	C8	1.509232
C5	C9	1.482922
C5	H26	1.086674
C5	C6	1.523659
C6	H27	1.084097
C6	C10	1.471488
C7	H29	1.091788
C7	H28	1.090009
C7	H30	1.092161
C8	H31	1.091944
C8	H33	1.092054
C8	H32	1.087598
C9	H34	1.086229
C9	C11	1.336422
C11	C13	1.498064
C11	C12	1.497939
C12	H35	1.093395
C12	H36	1.090111
C12	H37	1.093343
C13	H40	1.089236
C13	H38	1.093623
C13	H39	1.093303
C14	H41	1.092188
C14	C15	1.489956
C14	H42	1.091129
C15	C17	1.352596
C15	C16	1.431807
C16	H43	1.078797
C16	C18	1.355314
C17	H44	1.078975
C18	C19	1.489262
C19	C20	1.505065
C19	H46	1.094215
C19	H45	1.094554
C20	C22	1.393870
C20	C21	1.390197
C21	C23	1.390228
C21	H47	1.083791
C22	H48	1.084046
C22	C24	1.386061
C23	H49	1.082701
C23	C25	1.386561
C24	H50	1.082708
C24	C25	1.390092
C25	H51	1.082590

Solvation input


CPCM Dielectric	-0.02501324Eh
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	-1079.75223829	Eh
Nuclear Repulsion	2072.46515660	Eh
Electronic Energy	-3152.21739490	Eh
One Electron Energy	-5584.06892085	Eh
Two Electron Energy	2431.85152596	Eh
Potential Energy	-2154.59913761	Eh
Kinetic Energy	1074.84689932	Eh
Virial Ratio	2.00456376
Dispersion correction	-0.023067692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.96706	-21.83774	0.12932
y	8.05724	-8.64601	-0.58877
z	-8.90120	8.33066	-0.57054
μ [Debye]			2.10969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75223829	Eh
Final Single Point Energy	-1079.77530598
CPCM Dielectric	-0.02501324	Eh
Nuclear Repulsion	2072.4651566	Eh
Dispersion correction	-0.023067692	Eh

Report data

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