Resmethrin_RR_CONF69_water

Title:	Resmethrin_RR_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445082
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_CONF69_water
O	1.740419	-2.071503	-0.035831
O	1.233285	-1.328266	-2.086223
O	-2.581626	-2.354590	-0.374501
C	1.034185	1.296751	-0.285217
C	2.117077	1.410871	-1.309110
C	2.070865	0.185985	-0.434014
C	1.123879	2.097913	0.989705
C	-0.387189	1.078603	-0.746040
C	3.233125	2.383464	-1.168211
C	1.651688	-1.119402	-0.969426
C	4.504122	2.148784	-1.503929
C	5.561802	3.196809	-1.338864
C	4.984478	0.846465	-2.065893
C	0.961060	-3.266338	-0.232891
C	-0.471011	-2.935722	-0.010983
C	-1.060268	-2.517241	1.226428
C	-1.442610	-2.809517	-0.943818
C	-2.338442	-2.172257	0.949781
C	-3.414160	-1.553523	1.768613
C	-3.385650	-0.048936	1.629824
C	-4.052492	0.586032	0.585751
C	-2.631386	0.721102	2.511077
C	-3.968916	1.963371	0.428025
C	-2.547550	2.098179	2.356968
C	-3.214924	2.723863	1.311891
H	1.781656	1.240119	-2.329951
H	2.791148	0.132912	0.375249
H	0.572505	1.600323	1.789963
H	0.684573	3.088606	0.855139
H	2.150975	2.230829	1.329660
H	-0.953754	0.500826	-0.012393
H	-0.454125	0.567711	-1.704483
H	-0.885608	2.043115	-0.860291
H	2.974535	3.365952	-0.782336
H	5.164863	4.119504	-0.916230
H	6.362566	2.841487	-0.685222
H	6.030392	3.436240	-2.296707
H	4.189510	0.116303	-2.205200
H	5.466386	1.004174	-3.034031
H	5.742394	0.401365	-1.416044
H	1.333724	-3.965200	0.513587
H	1.134450	-3.698562	-1.218616
H	-0.582060	-2.469370	2.192463
H	-1.471131	-3.003410	-2.004587
H	-3.256031	-1.834317	2.810346
H	-4.389375	-1.946599	1.473201
H	-4.645470	0.002235	-0.108339
H	-2.105110	0.238534	3.326458
H	-4.494670	2.443418	-0.387332
H	-1.961376	2.682561	3.054564
H	-3.151010	3.797274	1.189740

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	1.336402
O1	C14	1.440092
O2	C10	1.210752
O3	C18	1.358715
O3	C17	1.352197
C4	C7	1.508420
C4	C5	1.494669
C4	C6	1.526646
C4	C8	1.510050
C5	H26	1.088016
C5	C9	1.487062
C5	C6	1.506079
C6	C10	1.471873
C6	H27	1.084680
C7	H28	1.091798
C7	H30	1.090029
C7	H29	1.092049
C8	H33	1.091677
C8	H32	1.088165
C8	H31	1.092273
C9	H34	1.086762
C9	C11	1.335371
C11	C12	1.498095
C11	C13	1.497525
C12	H35	1.089746
C12	H37	1.092871
C12	H36	1.093035
C13	H39	1.092885
C13	H40	1.093094
C13	H38	1.088355
C14	H41	1.088355
C14	H42	1.090200
C14	C15	1.486397
C15	C16	1.433016
C15	C17	1.352817
C16	H43	1.078980
C16	C18	1.352507
C17	H44	1.078721
C18	C19	1.486771
C19	C20	1.511244
C19	H46	1.092164
C19	H45	1.090439
C20	C21	1.392103
C20	C22	1.392293
C21	C23	1.388858
C21	H47	1.083606
C22	H48	1.083829
C22	C24	1.388207
C23	H49	1.082437
C23	C25	1.388550
C24	H50	1.082471
C24	C25	1.388904
C25	H51	1.082228

Solvation input


CPCM Dielectric	-0.02926539Eh
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	-1079.73816819	Eh
Nuclear Repulsion	2215.41019994	Eh
Electronic Energy	-3295.14836813	Eh
One Electron Energy	-5870.51464575	Eh
Two Electron Energy	2575.36627762	Eh
Potential Energy	-2154.59809556	Eh
Kinetic Energy	1074.85992737	Eh
Virial Ratio	2.00453849
Dispersion correction	-0.028761129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.60621	-16.36980	0.23641
y	17.47258	-17.27976	0.19281
z	-0.44742	1.80686	1.35943
μ [Debye]			3.54134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73816819	Eh
Final Single Point Energy	-1079.76692932
CPCM Dielectric	-0.02926539	Eh
Nuclear Repulsion	2215.41019994	Eh
Dispersion correction	-0.028761129	Eh

Report data

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