Resmethrin_RR_CONF1138_water

Title:	Resmethrin_RR_CONF1138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445200
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_CONF1138_water
O	1.219099	-1.116294	0.087769
O	3.304365	-1.862289	0.381968
O	-2.852168	-1.867906	1.486318
C	3.940094	0.427445	-1.710451
C	4.310054	0.855184	-0.333685
C	2.921995	0.297456	-0.584058
C	3.614151	1.479723	-2.742441
C	4.598028	-0.794648	-2.300516
C	4.482243	2.282454	0.042974
C	2.542419	-0.998559	0.001540
C	4.163365	2.800818	1.231801
C	4.393443	4.248397	1.540687
C	3.555839	2.002875	2.343640
C	0.690491	-2.306197	0.699330
C	-0.784469	-2.161281	0.733981
C	-1.692795	-2.191094	-0.374010
C	-1.547942	-1.959375	1.831299
C	-2.931886	-2.009402	0.136508
C	-4.274329	-1.894663	-0.485520
C	-4.821982	-0.488087	-0.414884
C	-5.983892	-0.205273	0.293757
C	-4.162341	0.552560	-1.065808
C	-6.482654	1.091225	0.348557
C	-4.656490	1.846669	-1.012670
C	-5.820319	2.120680	-0.303385
H	4.965924	0.160339	0.185987
H	2.117524	1.023088	-0.620269
H	3.092915	2.336807	-2.317108
H	2.979390	1.062554	-3.525790
H	4.525525	1.845468	-3.218768
H	3.933715	-1.297898	-3.004033
H	4.909055	-1.518438	-1.551920
H	5.490371	-0.496142	-2.852076
H	4.926009	2.935471	-0.703606
H	4.820554	4.787166	0.695270
H	3.458961	4.741914	1.819596
H	5.068287	4.363824	2.392484
H	3.445088	0.946101	2.108140
H	4.164115	2.080969	3.248063
H	2.569302	2.395504	2.603488
H	1.089902	-2.419140	1.708375
H	0.986485	-3.179174	0.115281
H	-1.448351	-2.331835	-1.415239
H	-1.311982	-1.874289	2.880664
H	-4.973076	-2.587807	-0.010449
H	-4.182035	-2.207032	-1.527618
H	-6.506285	-1.005079	0.804962
H	-3.253616	0.347482	-1.620177
H	-7.389325	1.294761	0.903568
H	-4.134077	2.643384	-1.526383
H	-6.206832	3.130553	-0.260842

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	1.438507
O1	C10	1.331342
O2	C10	1.212978
O3	C18	1.359545
O3	C17	1.352177
C4	C7	1.509480
C4	C6	1.523871
C4	C8	1.508166
C4	C5	1.488394
C5	C6	1.516725
C5	H26	1.087674
C5	C9	1.486143
C6	H27	1.083986
C6	C10	1.471957
C7	H30	1.091448
C7	H28	1.089582
C7	H29	1.091140
C8	H33	1.090688
C8	H32	1.086741
C8	H31	1.090646
C9	C11	1.335550
C9	H34	1.086619
C11	C12	1.497942
C11	C13	1.497327
C12	H37	1.092838
C12	H36	1.092980
C12	H35	1.089691
C13	H39	1.092739
C13	H40	1.093130
C13	H38	1.088346
C14	C15	1.482467
C14	H41	1.091081
C14	H42	1.091244
C15	C17	1.351948
C15	C16	1.433035
C16	C18	1.352401
C16	H43	1.078758
C17	H44	1.078927
C18	C19	1.483994
C19	H46	1.091815
C19	H45	1.092881
C19	C20	1.511082
C20	C22	1.393476
C20	C21	1.390033
C21	C23	1.390206
C21	H47	1.083473
C22	H48	1.084049
C22	C24	1.386263
C23	H49	1.082366
C23	C25	1.386901
C24	C25	1.390203
C24	H50	1.082391
C25	H51	1.082149

Solvation input


CPCM Dielectric	-0.03067342Eh
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	-1079.74078210	Eh
Nuclear Repulsion	2045.10600954	Eh
Electronic Energy	-3124.84679164	Eh
One Electron Energy	-5529.27235873	Eh
Two Electron Energy	2404.42556709	Eh
Potential Energy	-2154.60373291	Eh
Kinetic Energy	1074.86295081	Eh
Virial Ratio	2.00453810
Dispersion correction	-0.021902268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.54015	-22.23948	-0.69933
y	16.05965	-15.37881	0.68084
z	-4.44654	3.97692	-0.46962
μ [Debye]			2.75307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7407821	Eh
Final Single Point Energy	-1079.76268437
CPCM Dielectric	-0.03067342	Eh
Nuclear Repulsion	2045.10600954	Eh
Dispersion correction	-0.021902268	Eh

Report data

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