Resmethrin_RR_CONF371_water

Title:	Resmethrin_RR_CONF371_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463192
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_CONF371_water
O	1.794713	-2.021717	-0.287947
O	2.078708	-0.671565	1.475246
O	-2.512985	-1.335679	-1.054203
C	4.720624	0.206658	0.031556
C	3.618904	1.111367	-0.390077
C	3.426340	-0.398414	-0.485857
C	5.906115	0.026846	-0.886121
C	5.089009	0.130483	1.492949
C	3.656910	1.926086	-1.630430
C	2.396024	-1.019635	0.358733
C	2.580072	2.238599	-2.356664
C	2.685550	3.083065	-3.588681
C	1.198404	1.766068	-2.020488
C	0.629105	-2.621209	0.300738
C	-0.595847	-1.859547	-0.062707
C	-1.011430	-0.559029	0.377859
C	-1.546848	-2.272219	-0.932586
C	-2.176601	-0.290333	-0.256017
C	-3.131203	0.846800	-0.173496
C	-4.212598	0.586872	0.848573
C	-5.320490	-0.194622	0.530404
C	-4.095077	1.090889	2.140610
C	-6.289301	-0.468847	1.486157
C	-5.064347	0.821279	3.097441
C	-6.164365	0.038494	2.773231
H	3.070091	1.556878	0.436428
H	3.486016	-0.811189	-1.485970
H	6.406269	-0.921780	-0.683347
H	6.635837	0.824086	-0.732167
H	5.624556	0.032031	-1.939153
H	5.445685	-0.866226	1.758945
H	4.266050	0.384611	2.156556
H	5.899663	0.832586	1.697185
H	4.626228	2.301365	-1.946651
H	3.716070	3.359401	-3.810399
H	2.279803	2.558902	-4.457685
H	2.103523	4.002072	-3.483498
H	0.488876	2.596554	-2.043149
H	0.848407	1.043165	-2.762594
H	1.127464	1.295992	-1.041215
H	0.746826	-2.714035	1.380435
H	0.583595	-3.625494	-0.116722
H	-0.514751	0.088505	1.082164
H	-1.657940	-3.172382	-1.517242
H	-3.574782	1.030462	-1.154844
H	-2.572497	1.743194	0.097361
H	-5.429399	-0.589951	-0.472707
H	-3.238164	1.701802	2.399483
H	-7.144875	-1.078226	1.224689
H	-4.960266	1.224699	4.096540
H	-6.920949	-0.172764	3.517634

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	1.335642
O1	C14	1.436866
O2	C10	1.211793
O3	C18	1.357573
O3	C17	1.351044
C4	C8	1.509033
C4	C6	1.519539
C4	C7	1.509918
C4	C5	1.486627
C5	C9	1.484482
C5	H26	1.087560
C5	C6	1.525022
C6	H27	1.083591
C6	C10	1.469966
C7	H29	1.091690
C7	H30	1.090036
C7	H28	1.091404
C8	H32	1.087298
C8	H31	1.091513
C8	H33	1.091705
C9	H34	1.086466
C9	C11	1.335912
C11	C12	1.497369
C11	C13	1.498435
C12	H35	1.089721
C12	H36	1.092953
C12	H37	1.092883
C13	H39	1.093530
C13	H40	1.088568
C13	H38	1.092543
C14	C15	1.487524
C14	H41	1.090055
C14	H42	1.088546
C15	C16	1.434627
C15	C17	1.353289
C16	C18	1.353373
C16	H43	1.077978
C17	H44	1.079100
C18	C19	1.486992
C19	H46	1.090430
C19	H45	1.092492
C19	C20	1.510498
C20	C21	1.392619
C20	C22	1.391835
C21	C23	1.388257
C21	H47	1.083687
C22	C24	1.388416
C22	H48	1.083757
C23	H49	1.082458
C23	C25	1.389087
C24	H50	1.082488
C24	C25	1.388490
C25	H51	1.082213

Solvation input


CPCM Dielectric	-0.02864666Eh
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	-1079.73831422	Eh
Nuclear Repulsion	2107.58284513	Eh
Electronic Energy	-3187.32115935	Eh
One Electron Energy	-5654.51915232	Eh
Two Electron Energy	2467.19799296	Eh
Potential Energy	-2154.59703334	Eh
Kinetic Energy	1074.85871912	Eh
Virial Ratio	2.00453975
Dispersion correction	-0.024156699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.12694	-19.98792	0.13902
y	11.88616	-11.81426	0.07190
z	-7.46994	6.44393	-1.02601
μ [Debye]			2.63809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73831422	Eh
Final Single Point Energy	-1079.76247092
CPCM Dielectric	-0.02864666	Eh
Nuclear Repulsion	2107.58284513	Eh
Dispersion correction	-0.024156699	Eh

Report data

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