Resmethrin_RR_CONF623_octanol

Title:	Resmethrin_RR_CONF623_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416147
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_CONF623_octanol
O	1.300649	-1.406258	-1.219206
O	2.206811	-1.682125	0.804670
O	-2.024872	-2.545017	1.367856
C	1.488667	1.597290	-0.271337
C	2.307047	1.283664	-1.480902
C	2.446034	0.413425	-0.251880
C	1.879546	2.758931	0.609061
C	-0.003050	1.366434	-0.318454
C	3.446654	2.135234	-1.913314
C	1.980171	-0.983682	-0.157191
C	4.554275	1.681759	-2.505908
C	5.649100	2.609985	-2.934739
C	4.800870	0.232374	-2.790841
C	0.643461	-2.683271	-1.131035
C	-0.605136	-2.563250	-0.334965
C	-1.837620	-1.967886	-0.758829
C	-0.785405	-2.890004	0.966077
C	-2.660825	-1.977899	0.314879
C	-4.015832	-1.417573	0.554251
C	-3.929913	-0.124809	1.332270
C	-3.617232	1.064039	0.677177
C	-4.103207	-0.104985	2.712141
C	-3.483524	2.248882	1.385799
C	-3.968370	1.080021	3.424965
C	-3.657555	2.259930	2.764168
H	1.745244	0.830346	-2.293534
H	3.334801	0.576387	0.348251
H	2.959919	2.887128	0.680999
H	1.497950	2.615373	1.621991
H	1.457250	3.692025	0.229193
H	-0.509973	2.294263	-0.592989
H	-0.387007	1.059675	0.656912
H	-0.296702	0.613736	-1.047706
H	3.347327	3.205588	-1.753926
H	6.595441	2.347871	-2.453774
H	5.822906	2.543177	-4.012120
H	5.426777	3.649674	-2.694197
H	4.968551	0.073631	-3.859470
H	5.706774	-0.112807	-2.284964
H	3.981051	-0.415049	-2.484359
H	1.315741	-3.437681	-0.721310
H	0.427072	-2.951324	-2.163937
H	-2.069089	-1.574983	-1.736970
H	-0.149863	-3.361951	1.699083
H	-4.640015	-2.139164	1.087175
H	-4.486142	-1.242673	-0.414775
H	-3.473491	1.062031	-0.397601
H	-4.347610	-1.021872	3.235844
H	-3.242782	3.165084	0.861283
H	-4.105324	1.079859	4.498982
H	-3.551695	3.183424	3.319006

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	1.438900
O1	C10	1.329735
O2	C10	1.210109
O3	C17	1.347858
O3	C18	1.354555
C4	C5	1.493705
C4	C7	1.509072
C4	C6	1.522651
C4	C8	1.510210
C5	C9	1.486895
C5	H26	1.086964
C5	C6	1.512325
C6	H27	1.084721
C6	C10	1.475772
C7	H29	1.091903
C7	H28	1.090328
C7	H30	1.092382
C8	H32	1.092183
C8	H33	1.088391
C8	H31	1.092340
C9	H34	1.086705
C9	C11	1.335527
C11	C12	1.498046
C11	C13	1.497569
C12	H36	1.093353
C12	H35	1.093431
C12	H37	1.090065
C13	H38	1.093291
C13	H39	1.093491
C13	H40	1.088665
C14	H42	1.088836
C14	H41	1.090399
C14	C15	1.485640
C15	C17	1.353505
C15	C16	1.432877
C16	H43	1.079218
C16	C18	1.353002
C17	H44	1.078863
C18	C19	1.485701
C19	H46	1.091235
C19	C20	1.511269
C19	H45	1.092843
C20	C22	1.390851
C20	C21	1.392938
C21	H47	1.084349
C21	C23	1.387039
C22	C24	1.389438
C22	H48	1.083826
C23	H49	1.082820
C23	C25	1.389356
C24	C25	1.387604
C24	H50	1.082714
C25	H51	1.082540

Solvation input


CPCM Dielectric	-0.02567052Eh
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	-1079.75075612	Eh
Nuclear Repulsion	2165.91876550	Eh
Electronic Energy	-3245.66952162	Eh
One Electron Energy	-5771.03999545	Eh
Two Electron Energy	2525.37047383	Eh
Potential Energy	-2154.61814258	Eh
Kinetic Energy	1074.86738645	Eh
Virial Ratio	2.00454323
Dispersion correction	-0.026372219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.31497	-16.80201	-0.48704
y	17.31994	-16.71753	0.60241
z	-10.22926	8.98535	-1.24391
μ [Debye]			3.72476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75075612	Eh
Final Single Point Energy	-1079.77712834
CPCM Dielectric	-0.02567052	Eh
Nuclear Repulsion	2165.9187655	Eh
Dispersion correction	-0.026372219	Eh

Report data

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