Resmethrin_RR_CONF1000_octanol

Title:	Resmethrin_RR_CONF1000_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409493
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_CONF1000_octanol
O	1.026869	-1.179139	0.066066
O	3.134824	-1.636780	0.645815
O	-2.951512	-2.719189	-0.296316
C	3.682072	0.451047	-1.656160
C	3.916084	1.102318	-0.324642
C	2.621327	0.364864	-0.569733
C	3.336222	1.312393	-2.845664
C	4.507029	-0.757465	-2.024046
C	3.876267	2.573974	-0.157685
C	2.327942	-0.909174	0.114242
C	4.916538	3.360708	0.132778
C	4.746824	4.844409	0.264594
C	6.316653	2.866922	0.330165
C	0.577690	-2.433083	0.608331
C	-0.903443	-2.451541	0.508539
C	-1.850706	-1.985908	1.475530
C	-1.637332	-2.883518	-0.543592
C	-3.078684	-2.174554	0.937515
C	-4.452247	-1.866477	1.417108
C	-4.957945	-0.538584	0.902450
C	-5.396903	-0.400357	-0.412538
C	-4.970175	0.578064	1.732508
C	-5.835392	0.828353	-0.885417
C	-5.412350	1.807978	1.263041
C	-5.844763	1.937408	-0.049073
H	4.622163	0.573175	0.307958
H	1.748908	0.985111	-0.747295
H	4.242751	1.719775	-3.298672
H	2.690783	2.151818	-2.588292
H	2.822510	0.723987	-3.608725
H	3.944945	-1.439075	-2.666510
H	4.856630	-1.319880	-1.161104
H	5.389825	-0.438263	-2.582100
H	2.908326	3.047168	-0.298630
H	5.065235	5.193521	1.250609
H	5.365348	5.375852	-0.464066
H	3.712800	5.156585	0.116681
H	6.415867	1.786541	0.242172
H	6.986570	3.318697	-0.406657
H	6.699378	3.159861	1.311304
H	0.896817	-2.531379	1.647352
H	1.019234	-3.253885	0.039087
H	-1.636658	-1.568796	2.447528
H	-1.369522	-3.322052	-1.492850
H	-4.435490	-1.853348	2.507641
H	-5.134065	-2.668634	1.122536
H	-5.402231	-1.259001	-1.073813
H	-4.633805	0.485544	2.758752
H	-6.173512	0.919370	-1.909957
H	-5.419572	2.664729	1.925047
H	-6.189650	2.895044	-0.417650

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	1.438120
O1	C10	1.329659
O2	C10	1.209561
O3	C18	1.354673
O3	C17	1.347300
C4	C7	1.508791
C4	C8	1.508773
C4	C5	1.500618
C4	C6	1.520832
C5	H26	1.085690
C5	C6	1.510067
C5	C9	1.481631
C6	H27	1.085057
C6	C10	1.475490
C7	H28	1.092232
C7	H30	1.091963
C7	H29	1.089709
C8	H32	1.087750
C8	H31	1.092378
C8	H33	1.092082
C9	C11	1.336220
C9	H34	1.086595
C11	C13	1.497701
C11	C12	1.499182
C12	H35	1.093385
C12	H36	1.093595
C12	H37	1.090201
C13	H40	1.093126
C13	H38	1.088489
C13	H39	1.093525
C14	C15	1.484606
C14	H42	1.092115
C14	H41	1.091361
C15	C17	1.353579
C15	C16	1.431500
C16	H43	1.079157
C16	C18	1.353875
C17	H44	1.079410
C18	C19	1.487144
C19	H45	1.090741
C19	H46	1.093208
C19	C20	1.511259
C20	C22	1.391420
C20	C21	1.393192
C21	C23	1.387665
C21	H47	1.083782
C22	H48	1.083919
C22	C24	1.388743
C23	C25	1.389087
C23	H49	1.082724
C24	H50	1.082740
C24	C25	1.387579
C25	H51	1.082526

Solvation input


CPCM Dielectric	-0.02651319Eh
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	-1079.75416462	Eh
Nuclear Repulsion	2014.97685242	Eh
Electronic Energy	-3094.73101704	Eh
One Electron Energy	-5468.98764251	Eh
Two Electron Energy	2374.25662547	Eh
Potential Energy	-2154.60999621	Eh
Kinetic Energy	1074.85583158	Eh
Virial Ratio	2.00455720
Dispersion correction	-0.021184115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.75942	-27.23201	-0.47260
y	19.17433	-18.58624	0.58809
z	-6.75527	6.43271	-0.32256
μ [Debye]			2.08557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75416462	Eh
Final Single Point Energy	-1079.77534874
CPCM Dielectric	-0.02651319	Eh
Nuclear Repulsion	2014.97685242	Eh
Dispersion correction	-0.021184115	Eh

Report data

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