Resmethrin_RR_CONF34_water

Title:	Resmethrin_RR_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409180
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_CONF34_water
O	2.063896	-1.988779	0.418516
O	2.229627	-2.125302	-1.803789
O	-2.084823	-2.052561	-0.800565
C	3.915861	0.469701	0.251734
C	2.489409	0.888125	0.256509
C	2.964368	-0.147761	-0.760324
C	4.946195	1.395640	-0.351601
C	4.456836	-0.331448	1.410460
C	1.993307	2.202089	-0.217103
C	2.405660	-1.508239	-0.773126
C	0.748496	2.367917	-0.674421
C	0.232805	3.703570	-1.107149
C	-0.203878	1.208318	-0.781733
C	1.184912	-3.130127	0.455477
C	-0.215407	-2.688284	0.214901
C	-1.134272	-2.186865	1.193730
C	-0.852064	-2.579090	-0.975576
C	-2.252631	-1.818828	0.527370
C	-3.529733	-1.192533	0.957433
C	-3.535535	0.297229	0.708163
C	-4.038306	0.824888	-0.476989
C	-2.997818	1.165031	1.655267
C	-4.006916	2.194418	-0.710149
C	-2.963982	2.532804	1.425306
C	-3.469849	3.052418	0.240121
H	1.899758	0.453348	1.060221
H	3.096982	0.225274	-1.769565
H	4.567211	1.936584	-1.218490
H	5.824210	0.832316	-0.672362
H	5.277400	2.131608	0.383351
H	4.924926	0.343668	2.129391
H	5.222265	-1.034987	1.077993
H	3.691691	-0.889524	1.944246
H	2.662610	3.055530	-0.161416
H	0.987973	4.484871	-1.022609
H	-0.112227	3.673157	-2.143887
H	-0.631535	4.000490	-0.506927
H	-1.174573	1.517646	-1.168351
H	0.183352	0.434301	-1.449749
H	-0.372192	0.731721	0.186592
H	1.297646	-3.535039	1.458773
H	1.505397	-3.891562	-0.254445
H	-0.974954	-2.117299	2.258636
H	-0.575671	-2.835334	-1.986051
H	-3.659242	-1.390580	2.022150
H	-4.368882	-1.663606	0.440077
H	-4.464250	0.162983	-1.221917
H	-2.600604	0.764800	2.581025
H	-4.404067	2.591287	-1.635582
H	-2.544587	3.193889	2.172952
H	-3.446903	4.119436	0.060204

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	1.441060
O1	C10	1.329561
O2	C10	1.214092
O3	C18	1.358750
O3	C17	1.351871
C4	C5	1.486562
C4	C7	1.510948
C4	C6	1.520151
C4	C8	1.509019
C5	C9	1.482203
C5	H26	1.087507
C5	C6	1.527284
C6	C10	1.470789
C6	H27	1.084117
C7	H28	1.089838
C7	H29	1.091390
C7	H30	1.091559
C8	H31	1.091674
C8	H32	1.091505
C8	H33	1.087117
C9	H34	1.086015
C9	C11	1.336485
C11	C12	1.495714
C11	C13	1.504394
C12	H36	1.093068
C12	H35	1.089889
C12	H37	1.093395
C13	H40	1.092304
C13	H38	1.089682
C13	H39	1.093295
C14	H41	1.087780
C14	H42	1.089258
C14	C15	1.487950
C15	C17	1.354434
C15	C16	1.433123
C16	C18	1.352854
C16	H43	1.079003
C17	H44	1.078478
C18	C19	1.485998
C19	C20	1.510483
C19	H45	1.090696
C19	H46	1.092583
C20	C22	1.392561
C20	C21	1.391326
C21	C23	1.389590
C21	H47	1.083727
C22	C24	1.387382
C22	H48	1.083970
C23	H49	1.082433
C23	C25	1.388387
C24	H50	1.082543
C24	C25	1.389447
C25	H51	1.082323

Solvation input


CPCM Dielectric	-0.02916469Eh
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	-1079.73609493	Eh
Nuclear Repulsion	2239.07054962	Eh
Electronic Energy	-3318.80664455	Eh
One Electron Energy	-5917.47211915	Eh
Two Electron Energy	2598.66547461	Eh
Potential Energy	-2154.59479089	Eh
Kinetic Energy	1074.85869596	Eh
Virial Ratio	2.00453771
Dispersion correction	-0.029724150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.05277	-11.40277	-0.35000
y	16.17246	-15.55126	0.62120
z	2.57122	-1.05971	1.51151
μ [Debye]			4.24795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73609493	Eh
Final Single Point Energy	-1079.76581908
CPCM Dielectric	-0.02916469	Eh
Nuclear Repulsion	2239.07054962	Eh
Dispersion correction	-0.029724150	Eh

Report data

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