Resmethrin_RR_CONF876_octanol

Title:	Resmethrin_RR_CONF876_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463087
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_CONF876_octanol
O	1.656344	-2.168794	-0.124191
O	1.280355	-0.396439	1.185161
O	-2.547825	-2.893252	-1.140682
C	4.040965	0.519968	-0.026806
C	2.913570	1.254952	-0.686470
C	2.866517	-0.255091	-0.601917
C	5.348053	0.375329	-0.767262
C	4.220369	0.658106	1.464488
C	3.053089	1.899325	-2.012300
C	1.858808	-0.909912	0.255719
C	2.975585	3.211254	-2.256016
C	3.114904	3.747716	-3.648839
C	2.756949	4.253408	-1.202650
C	0.674854	-2.952502	0.577909
C	-0.700958	-2.698087	0.072565
C	-1.632539	-1.682318	0.471107
C	-1.319896	-3.396802	-0.907475
C	-2.733456	-1.846899	-0.299871
C	-4.026807	-1.118843	-0.414136
C	-4.203333	-0.125984	0.701551
C	-4.844016	-0.496127	1.880483
C	-3.703825	1.168104	0.587653
C	-4.988780	0.408819	2.922887
C	-3.843325	2.074896	1.629731
C	-4.487076	1.697757	2.800708
H	2.248802	1.756379	0.009861
H	3.088274	-0.790355	-1.519250
H	5.957521	1.272880	-0.640835
H	5.214795	0.216018	-1.837118
H	5.919915	-0.469115	-0.377563
H	4.659708	-0.245172	1.893912
H	3.292380	0.864415	1.993217
H	4.903329	1.484188	1.674293
H	3.232959	1.236701	-2.854365
H	3.272298	2.957005	-4.382476
H	2.223336	4.307613	-3.944697
H	3.953447	4.445635	-3.720416
H	3.587297	4.964800	-1.193998
H	1.856480	4.837299	-1.412846
H	2.664370	3.848155	-0.196554
H	0.747012	-2.781536	1.652961
H	0.963522	-3.985045	0.384458
H	-1.493439	-0.936092	1.236357
H	-1.021634	-4.249277	-1.498887
H	-4.851702	-1.836998	-0.408079
H	-4.073482	-0.607032	-1.380877
H	-5.236515	-1.501289	1.983175
H	-3.201990	1.470510	-0.324317
H	-5.495416	0.106710	3.830764
H	-3.451077	3.078601	1.525163
H	-4.600072	2.405229	3.612286

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	1.330454
O1	C14	1.438911
O2	C10	1.209184
O3	C17	1.347501
O3	C18	1.355093
C4	C8	1.508385
C4	C7	1.509197
C4	C6	1.520131
C4	C5	1.498792
C5	C6	1.513140
C5	H26	1.085460
C5	C9	1.480712
C6	H27	1.084981
C6	C10	1.476417
C7	H28	1.092260
C7	H30	1.091777
C7	H29	1.089830
C8	H31	1.092399
C8	H32	1.087787
C8	H33	1.092183
C9	C11	1.336623
C9	H34	1.086507
C11	C12	1.499052
C11	C13	1.497821
C12	H37	1.093329
C12	H35	1.090055
C12	H36	1.093577
C13	H39	1.093597
C13	H38	1.093449
C13	H40	1.088591
C14	C15	1.487601
C14	H41	1.090950
C14	H42	1.089448
C15	C16	1.434735
C15	C17	1.353427
C16	H43	1.077873
C16	C18	1.354072
C17	H44	1.079556
C18	C19	1.488583
C19	H45	1.093725
C19	C20	1.503891
C19	H46	1.094859
C20	C22	1.391813
C20	C21	1.391891
C21	C23	1.387981
C21	H47	1.083952
C22	C24	1.388401
C22	H48	1.083964
C23	H49	1.082677
C23	C25	1.388523
C24	C25	1.388465
C24	H50	1.082690
C25	H51	1.082563

Solvation input


CPCM Dielectric	-0.02474091Eh
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	-1079.75426761	Eh
Nuclear Repulsion	2081.47083517	Eh
Electronic Energy	-3161.22510279	Eh
One Electron Energy	-5602.48635234	Eh
Two Electron Energy	2441.26124956	Eh
Potential Energy	-2154.60296234	Eh
Kinetic Energy	1074.84869472	Eh
Virial Ratio	2.00456397
Dispersion correction	-0.022149481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.94481	-22.47749	0.46732
y	20.11515	-20.19347	-0.07831
z	-5.48055	4.90307	-0.57748
μ [Debye]			1.89871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75426761	Eh
Final Single Point Energy	-1079.7764171
CPCM Dielectric	-0.02474091	Eh
Nuclear Repulsion	2081.47083517	Eh
Dispersion correction	-0.022149481	Eh

Report data

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