Resmethrin_RR_CONF261_water

Title:	Resmethrin_RR_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463167
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_CONF261_water
O	1.345402	-1.804516	-1.351697
O	2.638850	-2.254062	0.417245
O	-1.437672	-1.943028	2.032323
C	4.389319	0.148702	-0.627903
C	3.412593	0.630190	0.385707
C	2.920152	-0.204571	-0.788914
C	4.914453	1.125809	-1.652488
C	5.402392	-0.898638	-0.238248
C	2.996994	2.050776	0.512127
C	2.332851	-1.520578	-0.497130
C	1.752098	2.458045	0.775835
C	1.417534	3.911658	0.910645
C	0.592155	1.522693	0.939011
C	0.424798	-2.849446	-0.988518
C	-0.501777	-2.348383	0.060512
C	-1.507662	-1.337874	-0.098078
C	-0.502726	-2.667956	1.374046
C	-2.041196	-1.127425	1.127357
C	-3.085129	-0.200290	1.644064
C	-3.780999	0.517185	0.520570
C	-4.881321	-0.059831	-0.107368
C	-3.318279	1.748661	0.067005
C	-5.509195	0.581483	-1.165886
C	-3.943026	2.392528	-0.993343
C	-5.039544	1.809488	-1.613601
H	3.437470	0.075128	1.320962
H	2.406279	0.346683	-1.567685
H	5.771025	1.673854	-1.255138
H	4.164034	1.854953	-1.957568
H	5.247069	0.598318	-2.548155
H	5.651830	-1.539092	-1.086136
H	5.072102	-1.534142	0.580084
H	6.323854	-0.408903	0.082472
H	3.777532	2.799811	0.407626
H	1.018504	4.128813	1.904664
H	2.284518	4.551273	0.747057
H	0.641658	4.202029	0.197569
H	0.001040	1.790226	1.818191
H	-0.082118	1.594686	0.081059
H	0.887095	0.480418	1.044650
H	0.950786	-3.749081	-0.668753
H	-0.106577	-3.079681	-1.910270
H	-1.783257	-0.837428	-1.013132
H	0.071974	-3.368615	1.959469
H	-2.625690	0.524491	2.323254
H	-3.812754	-0.761835	2.236569
H	-5.252872	-1.017469	0.237860
H	-2.463922	2.210157	0.548550
H	-6.366776	0.122647	-1.640718
H	-3.573398	3.351169	-1.333614
H	-5.528749	2.311070	-2.438360

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	1.336399
O1	C14	1.439197
O2	C10	1.211493
O3	C18	1.359564
O3	C17	1.353873
C4	C6	1.519598
C4	C8	1.508333
C4	C7	1.510059
C4	C5	1.487693
C5	C9	1.485520
C5	H26	1.087849
C5	C6	1.522846
C6	C10	1.470352
C6	H27	1.083712
C7	H28	1.091767
C7	H30	1.091375
C7	H29	1.089887
C8	H32	1.087485
C8	H33	1.091693
C8	H31	1.091474
C9	H34	1.086836
C9	C11	1.336105
C11	C13	1.498992
C11	C12	1.497697
C12	H35	1.092911
C12	H36	1.089738
C12	H37	1.093058
C13	H40	1.088341
C13	H38	1.092679
C13	H39	1.093576
C14	C15	1.486630
C14	H42	1.088574
C14	H41	1.090072
C15	C16	1.434602
C15	C17	1.351850
C16	C18	1.353011
C16	H43	1.078760
C17	H44	1.078853
C18	C19	1.488745
C19	H46	1.093542
C19	H45	1.094391
C19	C20	1.503743
C20	C21	1.392107
C20	C22	1.391533
C21	C23	1.387793
C21	H47	1.083653
C22	H48	1.083877
C22	C24	1.388961
C23	C25	1.388891
C23	H49	1.082331
C24	C25	1.388167
C24	H50	1.082313
C25	H51	1.082189

Solvation input


CPCM Dielectric	-0.02824474Eh
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	-1079.73890651	Eh
Nuclear Repulsion	2175.26022436	Eh
Electronic Energy	-3254.99913087	Eh
One Electron Energy	-5789.63744428	Eh
Two Electron Energy	2534.63831341	Eh
Potential Energy	-2154.59070548	Eh
Kinetic Energy	1074.85179897	Eh
Virial Ratio	2.00454677
Dispersion correction	-0.026777260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.12146	-14.80092	-0.67947
y	16.03917	-15.04187	0.99729
z	-2.52754	1.83121	-0.69633
μ [Debye]			3.54136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73890651	Eh
Final Single Point Energy	-1079.76568377
CPCM Dielectric	-0.02824474	Eh
Nuclear Repulsion	2175.26022436	Eh
Dispersion correction	-0.026777260	Eh

Report data

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