Resmethrin_RS_CONF530_water

Title:	Resmethrin_RS_CONF530_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463453
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_RS_CONF530_water
O	2.311128	2.149572	-0.322858
O	1.873435	0.644917	1.270533
O	-2.189522	2.514019	0.472327
C	4.349634	-0.858079	0.031745
C	3.143703	-1.416158	-0.637478
C	3.332589	0.101457	-0.562872
C	4.524455	-0.976686	1.524664
C	5.657118	-0.928589	-0.720600
C	2.086476	-2.148494	0.101189
C	2.440716	0.944770	0.244489
C	0.854168	-2.380590	-0.359149
C	-0.112006	-3.233928	0.402077
C	0.338536	-1.833227	-1.653040
C	1.426905	3.095096	0.278933
C	-0.000131	2.688690	0.137528
C	-0.570285	1.886067	-0.902307
C	-1.029143	3.035480	0.942170
C	-1.896768	1.804836	-0.645576
C	-3.001267	1.072750	-1.308257
C	-3.632237	-0.010730	-0.461493
C	-2.968743	-0.594407	0.614090
C	-4.908487	-0.468934	-0.783829
C	-3.568745	-1.609128	1.350306
C	-5.504864	-1.488879	-0.057171
C	-4.836871	-2.062071	1.017729
H	3.309261	-1.776666	-1.648990
H	3.640190	0.565683	-1.492245
H	5.017906	-1.921465	1.759922
H	5.162876	-0.173948	1.897383
H	3.594805	-0.946140	2.085619
H	6.328087	-0.123225	-0.416305
H	6.162760	-1.875244	-0.520302
H	5.510260	-0.852061	-1.798442
H	2.362281	-2.576617	1.060396
H	-1.026246	-2.683894	0.636028
H	0.311230	-3.601556	1.336538
H	-0.419283	-4.098140	-0.192635
H	0.094095	-2.641784	-2.347112
H	1.041069	-1.165790	-2.149304
H	-0.590853	-1.280194	-1.489259
H	1.621622	4.020230	-0.262794
H	1.687290	3.266872	1.325231
H	-0.056752	1.411786	-1.724441
H	-1.089582	3.628268	1.841515
H	-2.597004	0.629919	-2.221720
H	-3.779286	1.769722	-1.633055
H	-1.973168	-0.265035	0.888399
H	-5.440097	-0.023298	-1.616610
H	-3.039381	-2.044457	2.188280
H	-6.494150	-1.834363	-0.328621
H	-5.301789	-2.853306	1.591239

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	1.337992
O1	C14	1.427592
O2	C10	1.210159
O3	C18	1.355859
O3	C17	1.356154
C4	C8	1.510135
C4	C6	1.519427
C4	C5	1.487811
C4	C7	1.507792
C5	C9	1.483130
C5	H26	1.086523
C5	C6	1.531143
C6	H27	1.083447
C6	C10	1.469165
C7	H30	1.086210
C7	H28	1.091535
C7	H29	1.091279
C8	H31	1.091515
C8	H33	1.090489
C8	H32	1.091764
C9	H34	1.086018
C9	C11	1.335800
C11	C13	1.496542
C11	C12	1.497045
C12	H37	1.093144
C12	H35	1.092294
C12	H36	1.089723
C13	H38	1.093276
C13	H39	1.088716
C13	H40	1.093816
C14	H42	1.091809
C14	H41	1.089613
C14	C15	1.490501
C15	C17	1.351509
C15	C16	1.431969
C16	C18	1.353538
C16	H43	1.079149
C17	H44	1.078829
C18	C19	1.481558
C19	H45	1.092677
C19	H46	1.093882
C19	C20	1.512964
C20	C21	1.392042
C20	C22	1.393795
C21	H47	1.083928
C21	C23	1.389847
C22	C24	1.387078
C22	H48	1.083847
C23	H49	1.082561
C23	C25	1.387050
C24	H50	1.082465
C24	C25	1.389307
C25	H51	1.082181

Solvation input


CPCM Dielectric	-0.03392018Eh
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	-1079.73639710	Eh
Nuclear Repulsion	2203.80283747	Eh
Electronic Energy	-3283.53923458	Eh
One Electron Energy	-5847.54037928	Eh
Two Electron Energy	2564.00114470	Eh
Potential Energy	-2154.59600623	Eh
Kinetic Energy	1074.85960913	Eh
Virial Ratio	2.00453714
Dispersion correction	-0.027260513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.23243	-12.67583	0.55660
y	-16.48397	16.57647	0.09250
z	-3.16094	1.81022	-1.35072
μ [Debye]			3.72076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7363971	Eh
Final Single Point Energy	-1079.76365762
CPCM Dielectric	-0.03392018	Eh
Nuclear Repulsion	2203.80283747	Eh
Dispersion correction	-0.027260513	Eh

Report data

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