Resmethrin_RS_CONF104_water

Title:	Resmethrin_RS_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408929
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_RS_CONF104_water
O	2.393196	1.712813	0.099762
O	1.919699	1.767998	-2.080177
O	-1.667080	1.990223	1.480919
C	3.611706	-1.013456	-0.179657
C	2.180795	-1.371270	-0.457594
C	2.848170	-0.209964	-1.205418
C	4.016294	-0.477784	1.172555
C	4.658570	-1.931046	-0.770451
C	1.094615	-1.153096	0.520599
C	2.346299	1.175819	-1.110999
C	0.248711	-2.086458	0.972086
C	-0.818204	-1.729796	1.963551
C	0.268886	-3.530971	0.578601
C	1.675550	2.938896	0.349063
C	0.228771	2.647457	0.528317
C	-0.774607	2.493546	-0.482728
C	-0.377132	2.328915	1.696641
C	-1.900352	2.084420	0.146030
C	-3.224757	1.644816	-0.357356
C	-3.324719	0.137574	-0.454592
C	-2.422109	-0.575300	-1.241962
C	-4.320630	-0.560466	0.219317
C	-2.518907	-1.953006	-1.360012
C	-4.419113	-1.942714	0.105114
C	-3.519422	-2.642890	-0.685216
H	2.050348	-2.240502	-1.092916
H	3.085654	-0.448842	-2.235884
H	4.854776	0.215044	1.086841
H	3.218578	0.021635	1.713897
H	4.348833	-1.312644	1.792482
H	4.356928	-2.320104	-1.743602
H	5.607834	-1.407644	-0.900726
H	4.836363	-2.783118	-0.111865
H	0.973457	-0.152750	0.919593
H	-0.820360	-0.667154	2.204862
H	-0.689450	-2.287606	2.895019
H	-1.809165	-1.991057	1.582356
H	-0.708541	-3.840895	0.200630
H	0.470142	-4.156300	1.452294
H	1.012420	-3.775623	-0.176910
H	1.856238	3.661555	-0.446003
H	2.111654	3.328496	1.266547
H	-0.669020	2.659333	-1.542470
H	-0.028711	2.303524	2.717540
H	-3.367555	2.084483	-1.346684
H	-4.026268	2.030199	0.276615
H	-1.635813	-0.048444	-1.770261
H	-5.028114	-0.020467	0.837378
H	-1.809904	-2.490156	-1.976916
H	-5.199886	-2.471194	0.636780
H	-3.593739	-3.718863	-0.774866

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	1.442375
O1	C10	1.325332
O2	C10	1.213248
O3	C18	1.358388
O3	C17	1.351005
C4	C6	1.510223
C4	C7	1.509673
C4	C5	1.500928
C4	C8	1.512261
C5	H26	1.084534
C5	C9	1.477920
C5	C6	1.534034
C6	H27	1.084122
C6	C10	1.476883
C7	H29	1.085735
C7	H28	1.091059
C7	H30	1.091734
C8	H33	1.091500
C8	H31	1.090586
C8	H32	1.091798
C9	C11	1.338118
C9	H34	1.083775
C11	C13	1.497283
C11	C12	1.499506
C12	H35	1.089699
C12	H36	1.093326
C12	H37	1.093422
C13	H39	1.093106
C13	H40	1.087885
C13	H38	1.092831
C14	C15	1.486687
C14	H42	1.088004
C14	H41	1.089502
C15	C17	1.354093
C15	C16	1.432714
C16	C18	1.352783
C16	H43	1.077816
C17	H44	1.079017
C18	C19	1.483475
C19	H45	1.092002
C19	C20	1.513680
C19	H46	1.092181
C20	C22	1.390414
C20	C21	1.393860
C21	C23	1.386138
C21	H47	1.083946
C22	H48	1.083574
C22	C24	1.390450
C23	H49	1.082491
C23	C25	1.390079
C24	C25	1.387196
C24	H50	1.082389
C25	H51	1.082256

Solvation input


CPCM Dielectric	-0.03039645Eh
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	-1079.73472674	Eh
Nuclear Repulsion	2275.01618007	Eh
Electronic Energy	-3354.75090681	Eh
One Electron Energy	-5989.58153960	Eh
Two Electron Energy	2634.83063279	Eh
Potential Energy	-2154.59468931	Eh
Kinetic Energy	1074.85996257	Eh
Virial Ratio	2.00453526
Dispersion correction	-0.030664654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.96649	-8.87896	0.08752
y	-18.43268	17.72610	-0.70658
z	5.34484	-4.30395	1.04088
μ [Debye]			3.20544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73472674	Eh
Final Single Point Energy	-1079.7653914
CPCM Dielectric	-0.03039645	Eh
Nuclear Repulsion	2275.01618007	Eh
Dispersion correction	-0.030664654	Eh

Report data

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