Resmethrin_RR_CONF118_water

Title:	Resmethrin_RR_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463131
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_CONF118_water
O	1.577184	-1.849560	-0.374973
O	0.693447	-0.605852	-2.011981
O	-2.240136	-2.734472	1.481036
C	1.772177	1.685918	-0.108642
C	2.586294	1.585255	-1.352547
C	2.327874	0.332662	-0.537370
C	2.393782	2.268384	1.136823
C	0.293688	1.971344	-0.215718
C	3.963228	2.131176	-1.459225
C	1.447979	-0.720972	-1.070362
C	4.860040	1.747701	-2.371556
C	6.222543	2.366758	-2.438296
C	4.591289	0.685092	-3.392568
C	0.701332	-2.951746	-0.680083
C	-0.632883	-2.755853	-0.052475
C	-1.774756	-2.067848	-0.580061
C	-0.981995	-3.138430	1.198422
C	-2.717624	-2.080111	0.389770
C	-4.050532	-1.436339	0.507223
C	-3.957201	-0.177480	1.338861
C	-3.343061	0.956974	0.812182
C	-4.425093	-0.141830	2.647241
C	-3.197060	2.103098	1.578822
C	-4.280172	1.005775	3.418727
C	-3.663478	2.129445	2.888112
H	2.006262	1.625764	-2.270706
H	3.149078	-0.030631	0.070293
H	2.337666	3.358629	1.120225
H	3.440359	1.989711	1.256467
H	1.858538	1.925250	2.023864
H	-0.139294	1.646959	-1.159607
H	0.121951	3.046358	-0.132390
H	-0.256226	1.488694	0.594556
H	4.243788	2.908303	-0.754355
H	7.001196	1.612332	-2.299965
H	6.401457	2.816950	-3.418175
H	6.361263	3.139108	-1.682082
H	3.625414	0.198017	-3.266099
H	4.625942	1.101827	-4.402955
H	5.363263	-0.087736	-3.354091
H	1.201260	-3.821417	-0.259242
H	0.626122	-3.094397	-1.757772
H	-1.878221	-1.619989	-1.555167
H	-0.459991	-3.687848	1.966788
H	-4.775524	-2.126244	0.944790
H	-4.399726	-1.198314	-0.498490
H	-2.969513	0.939986	-0.205619
H	-4.904811	-1.017102	3.068982
H	-2.717008	2.975994	1.154633
H	-4.647237	1.018455	4.436915
H	-3.549546	3.022592	3.488590

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	1.331905
O1	C14	1.440494
O2	C10	1.212113
O3	C17	1.351285
O3	C18	1.359060
C4	C7	1.508921
C4	C6	1.524437
C4	C5	1.490040
C4	C8	1.509590
C5	C6	1.516669
C5	H26	1.086782
C5	C9	1.485045
C6	C10	1.472562
C6	H27	1.084256
C7	H28	1.091814
C7	H29	1.089631
C7	H30	1.091361
C8	H31	1.087946
C8	H32	1.091830
C8	H33	1.091742
C9	H34	1.086040
C9	C11	1.335542
C11	C12	1.498032
C11	C13	1.497942
C12	H35	1.092975
C12	H37	1.089783
C12	H36	1.093090
C13	H39	1.093504
C13	H40	1.093018
C13	H38	1.089106
C14	H42	1.089688
C14	H41	1.087825
C14	C15	1.487412
C15	C16	1.433727
C15	C17	1.353879
C16	H43	1.078014
C16	C18	1.352672
C17	H44	1.079229
C18	C19	1.484884
C19	H45	1.092267
C19	H46	1.090895
C19	C20	1.511641
C20	C22	1.389983
C20	C21	1.393393
C21	H47	1.084318
C21	C23	1.386598
C22	C24	1.390392
C22	H48	1.083557
C23	H49	1.082744
C23	C25	1.390137
C24	C25	1.387263
C24	H50	1.082407
C25	H51	1.082250

Solvation input


CPCM Dielectric	-0.02865662Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73929742	Eh
Nuclear Repulsion	2140.45057237	Eh
Electronic Energy	-3220.18986979	Eh
One Electron Energy	-5720.53841746	Eh
Two Electron Energy	2500.34854767	Eh
Potential Energy	-2154.59641946	Eh
Kinetic Energy	1074.85712204	Eh
Virial Ratio	2.00454216
Dispersion correction	-0.024856285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.33148	-19.76931	0.56217
y	16.84030	-16.89377	-0.05346
z	-6.36725	6.87151	0.50426
μ [Debye]			1.92435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73929742	Eh
Final Single Point Energy	-1079.76415371
CPCM Dielectric	-0.02865662	Eh
Nuclear Repulsion	2140.45057237	Eh
Dispersion correction	-0.024856285	Eh

Report data

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