Resmethrin_RR_CONF136_octanol

Title:	Resmethrin_RR_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462907
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_CONF136_octanol
O	1.689257	-2.013408	-0.692443
O	2.511924	-1.320466	1.267004
O	-1.753133	-0.364885	1.545599
C	4.859251	-0.170926	-0.476927
C	3.842202	0.893256	-0.254860
C	3.399871	-0.462713	-0.784673
C	5.753861	-0.085097	-1.690493
C	5.539156	-0.798212	0.714851
C	3.716617	2.094695	-1.119085
C	2.524939	-1.293376	0.058078
C	2.553766	2.649374	-1.471915
C	2.496748	3.862599	-2.348006
C	1.224162	2.095123	-1.053377
C	0.603192	-2.679382	-0.030325
C	-0.446259	-1.698260	0.350307
C	-1.252482	-0.912517	-0.537783
C	-0.794389	-1.311667	1.598420
C	-2.024148	-0.120280	0.242238
C	-3.075475	0.886862	-0.057091
C	-4.429431	0.454277	0.450925
C	-5.266022	-0.321797	-0.346047
C	-4.845337	0.785210	1.736991
C	-6.494844	-0.756320	0.130638
C	-6.072636	0.349140	2.217970
C	-6.900971	-0.423785	1.416109
H	3.582570	1.048241	0.790432
H	3.157262	-0.493566	-1.840818
H	6.123883	-1.075246	-1.963940
H	6.622469	0.544808	-1.486692
H	5.242820	0.325871	-2.561525
H	4.936865	-0.762721	1.619584
H	6.471276	-0.268486	0.923022
H	5.793878	-1.841859	0.519200
H	4.639436	2.551670	-1.466588
H	2.009519	4.695656	-1.834517
H	3.487061	4.192743	-2.662055
H	1.905559	3.668025	-3.247217
H	0.531878	2.898257	-0.791266
H	0.760276	1.542502	-1.875702
H	1.288677	1.423049	-0.199472
H	0.953988	-3.245511	0.833746
H	0.230321	-3.390517	-0.766577
H	-1.254933	-0.941440	-1.616561
H	-0.457633	-1.610625	2.578999
H	-3.103697	1.027818	-1.138403
H	-2.804276	1.852032	0.380617
H	-4.954070	-0.587566	-1.349673
H	-4.207732	1.393707	2.367709
H	-7.136726	-1.354945	-0.503384
H	-6.382339	0.615407	3.220711
H	-7.859136	-0.762203	1.789240

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	1.334201
O1	C14	1.435778
O2	C10	1.209300
O3	C18	1.353525
O3	C17	1.348472
C4	C7	1.510111
C4	C6	1.519749
C4	C8	1.508673
C4	C5	1.488686
C5	H26	1.088147
C5	C9	1.485299
C5	C6	1.521516
C6	C10	1.471644
C6	H27	1.084091
C7	H30	1.090300
C7	H28	1.091826
C7	H29	1.092152
C8	H32	1.092150
C8	H33	1.091953
C8	H31	1.087454
C9	H34	1.086821
C9	C11	1.335807
C11	C12	1.497565
C11	C13	1.500072
C12	H35	1.093182
C12	H37	1.093592
C12	H36	1.090111
C13	H40	1.088577
C13	H38	1.092238
C13	H39	1.093983
C14	H41	1.090953
C14	H42	1.089409
C14	C15	1.486213
C15	C17	1.352196
C15	C16	1.433908
C16	H43	1.079168
C16	C18	1.353344
C17	H44	1.079035
C18	C19	1.486345
C19	H46	1.093933
C19	H45	1.090826
C19	C20	1.509439
C20	C22	1.391568
C20	C21	1.391884
C21	C23	1.387819
C21	H47	1.084072
C22	H48	1.083796
C22	C24	1.388438
C23	C25	1.388508
C23	H49	1.082750
C24	H50	1.082730
C24	C25	1.387996
C25	H51	1.082513

Solvation input


CPCM Dielectric	-0.02490572Eh
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	-1079.75291965	Eh
Nuclear Repulsion	2111.20166812	Eh
Electronic Energy	-3190.95458778	Eh
One Electron Energy	-5661.68808492	Eh
Two Electron Energy	2470.73349714	Eh
Potential Energy	-2154.62716258	Eh
Kinetic Energy	1074.87424293	Eh
Virial Ratio	2.00453883
Dispersion correction	-0.024511182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.56297	-18.79782	-0.23485
y	11.48947	-11.20624	0.28324
z	-10.22750	8.94442	-1.28307
μ [Debye]			3.39275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75291965	Eh
Final Single Point Energy	-1079.77743083
CPCM Dielectric	-0.02490572	Eh
Nuclear Repulsion	2111.20166812	Eh
Dispersion correction	-0.024511182	Eh

Report data

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