Resmethrin_RR_CONF993_water

Title:	Resmethrin_RR_CONF993_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415876
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_CONF993_water
O	1.022058	-1.029370	0.191918
O	3.111371	-1.813138	0.101879
O	-2.985440	-2.041185	1.586666
C	3.423642	0.726146	-1.781892
C	4.078132	0.960792	-0.454131
C	2.647762	0.461115	-0.502495
C	2.950631	1.901577	-2.602602
C	3.916715	-0.422343	-2.626371
C	4.342974	2.309878	0.083763
C	2.324737	-0.903259	-0.047377
C	5.480018	2.730771	0.647537
C	5.597499	4.126223	1.183703
C	6.710773	1.892969	0.818929
C	0.546117	-2.300100	0.671886
C	-0.930561	-2.206524	0.762893
C	-1.866699	-2.170316	-0.321348
C	-1.670435	-2.122838	1.891638
C	-3.096761	-2.071514	0.232258
C	-4.459416	-1.956833	-0.345331
C	-5.060413	-0.590805	-0.114650
C	-6.104278	-0.409877	0.785372
C	-4.558638	0.516884	-0.794828
C	-6.643815	0.853304	0.999094
C	-5.094530	1.778303	-0.584135
C	-6.140479	1.950398	0.315297
H	4.799594	0.197547	-0.183174
H	1.878194	1.194372	-0.287631
H	2.524815	2.699410	-1.995823
H	2.184521	1.584718	-3.312553
H	3.777852	2.323664	-3.176678
H	3.109274	-0.838722	-3.231960
H	4.350895	-1.229277	-2.040364
H	4.688903	-0.066304	-3.310966
H	3.520295	3.016683	0.024026
H	6.392502	4.676741	0.674070
H	4.671655	4.690256	1.072834
H	5.861789	4.116536	2.244402
H	6.878846	1.665206	1.875225
H	6.680828	0.949520	0.276952
H	7.593537	2.439944	0.479141
H	0.983634	-2.515597	1.648607
H	0.844495	-3.090444	-0.019072
H	-1.644613	-2.215166	-1.376111
H	-1.409350	-2.118454	2.938514
H	-5.113690	-2.725566	0.073622
H	-4.381825	-2.156482	-1.415364
H	-6.503154	-1.263343	1.320628
H	-3.742379	0.389082	-1.496632
H	-7.458207	0.977993	1.701069
H	-4.697817	2.628652	-1.123727
H	-6.560326	2.934298	0.479174

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	1.439321
O1	C10	1.330466
O2	C10	1.212003
O3	C17	1.352373
O3	C18	1.359314
C4	C6	1.519568
C4	C8	1.508407
C4	C5	1.498788
C4	C7	1.509617
C5	C6	1.515907
C5	H26	1.084651
C5	C9	1.476314
C6	H27	1.084466
C6	C10	1.474108
C7	H30	1.091795
C7	H28	1.089053
C7	H29	1.091492
C8	H33	1.091654
C8	H32	1.087685
C8	H31	1.091820
C9	C11	1.337109
C9	H34	1.086252
C11	C12	1.499521
C11	C13	1.498681
C12	H37	1.093172
C12	H36	1.089776
C12	H35	1.093081
C13	H38	1.093566
C13	H40	1.092662
C13	H39	1.088454
C14	C15	1.482436
C14	H41	1.091716
C14	H42	1.091373
C15	C17	1.352214
C15	C16	1.432914
C16	H43	1.078823
C16	C18	1.352514
C17	H44	1.078950
C18	C19	1.484449
C19	C20	1.510114
C19	H46	1.091261
C19	H45	1.092953
C20	C22	1.393340
C20	C21	1.390118
C21	H47	1.083515
C21	C23	1.390109
C22	H48	1.084039
C22	C24	1.386632
C23	C25	1.387278
C23	H49	1.082382
C24	C25	1.390181
C24	H50	1.082421
C25	H51	1.082214

Solvation input


CPCM Dielectric	-0.03209480Eh
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	-1079.74255347	Eh
Nuclear Repulsion	2014.56632343	Eh
Electronic Energy	-3094.30887690	Eh
One Electron Energy	-5468.21977615	Eh
Two Electron Energy	2373.91089925	Eh
Potential Energy	-2154.59346124	Eh
Kinetic Energy	1074.85090777	Eh
Virial Ratio	2.00455100
Dispersion correction	-0.020942968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.11472	-27.62334	-0.50861
y	16.99305	-16.33478	0.65827
z	-7.66155	7.16800	-0.49354
μ [Debye]			2.45857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74255347	Eh
Final Single Point Energy	-1079.76349644
CPCM Dielectric	-0.0320948	Eh
Nuclear Repulsion	2014.56632343	Eh
Dispersion correction	-0.020942968	Eh

Report data

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