dimethomorph_Z_CONF24_octanol

Title:	dimethomorph_Z_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399199
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
dimethomorph_Z_CONF24_octanol
Cl	-6.447056	0.443331	-0.502925
O	3.338061	-2.978406	3.321122
O	2.010178	-1.949958	-1.140346
O	1.479393	3.122502	-2.616160
O	2.855111	3.783326	-0.553350
N	1.890138	-2.892577	0.912120
C	1.207544	-3.120217	2.171854
C	3.277786	-3.318209	0.925858
C	2.008599	-2.509737	3.309656
C	3.996398	-2.690775	2.105592
C	1.363837	-2.232129	-0.136980
C	-0.562620	-0.666552	-0.242062
C	-0.089006	-1.904487	-0.059037
C	0.354882	0.495890	-0.299033
C	-2.011312	-0.395036	-0.330090
C	0.446185	1.262149	-1.466022
C	1.114759	0.844117	0.801285
C	1.300965	2.346074	-1.531761
C	-2.901889	-1.341305	-0.841528
C	-2.527809	0.825605	0.106652
C	2.068647	2.702434	-0.400970
C	1.966214	1.947222	0.752734
C	-4.262138	-1.092096	-0.895250
C	-3.887204	1.088855	0.061660
C	-4.746649	0.123899	-0.437319
C	0.790698	2.783349	-3.801710
C	3.658876	4.182562	0.537562
H	1.088151	-4.196446	2.332194
H	0.214218	-2.674990	2.159485
H	3.766230	-3.032806	-0.002810
H	3.314045	-4.410035	1.002220
H	1.985082	-1.413540	3.224385
H	1.556563	-2.780977	4.265313
H	5.009142	-3.090936	2.180664
H	4.073525	-1.604563	1.953172
H	-0.768936	-2.737697	0.087537
H	-0.151198	0.981608	-2.323982
H	1.040152	0.274694	1.719084
H	-2.532936	-2.283351	-1.226287
H	-1.865907	1.584959	0.502613
H	2.539058	2.201536	1.634211
H	-4.933911	-1.836659	-1.300838
H	-4.266781	2.038224	0.414566
H	1.051347	1.781955	-4.154604
H	1.098384	3.506975	-4.553397
H	-0.293909	2.845454	-3.680188
H	3.060046	4.461201	1.409135
H	4.216090	5.056436	0.206578
H	4.370127	3.404884	0.829237

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.731394
O2	C10	1.411968
O2	C9	1.409699
O3	C11	1.226426
O4	C18	1.345585
O4	C26	1.412393
O5	C27	1.412628
O5	C21	1.345389
N6	C8	1.451523
N6	C11	1.346772
N6	C7	1.450753
C7	C9	1.519529
C7	H29	1.088612
C7	H28	1.094638
C8	C10	1.517185
C8	H30	1.087408
C8	H31	1.095094
C9	H33	1.091416
C9	H32	1.099760
C10	H35	1.099562
C10	H34	1.091520
C11	C13	1.491368
C12	C13	1.338018
C12	C15	1.476543
C12	C14	1.482001
C13	H36	1.085370
C14	C17	1.381801
C14	C16	1.399054
C15	C19	1.396467
C15	C20	1.395520
C16	H37	1.082435
C16	C18	1.381978
C17	C22	1.394336
C17	H38	1.082665
C18	C21	1.412450
C19	H39	1.082412
C19	C23	1.383932
C20	H40	1.082367
C20	C24	1.385381
C21	C22	1.382704
C22	H41	1.081586
C23	C25	1.386757
C23	H42	1.081737
C24	H43	1.081630
C24	C25	1.385195
C26	H45	1.087814
C26	H44	1.093280
C26	H46	1.093159
C27	H47	1.093561
C27	H49	1.093497
C27	H48	1.087977

Solvation input


CPCM Dielectric	-0.04338284Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1629.43558178	Eh
Nuclear Repulsion	2581.36379104	Eh
Electronic Energy	-4210.79937281	Eh
One Electron Energy	-7360.42645851	Eh
Two Electron Energy	3149.62708570	Eh
Potential Energy	-3253.14003386	Eh
Kinetic Energy	1623.70445208	Eh
Virial Ratio	2.00352966
Dispersion correction	-0.025060419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.54855	-30.64507	-0.09652
y	-2.23064	1.82047	-0.41017
z	7.43825	-5.95479	1.48346
μ [Debye]			3.91982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43558178	Eh
Final Single Point Energy	-1629.46064219
CPCM Dielectric	-0.04338284	Eh
Nuclear Repulsion	2581.36379104	Eh
Dispersion correction	-0.025060419	Eh

Report data

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