dimethomorph_Z_CONF9_octanol

Title:	dimethomorph_Z_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399196
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_CONF9_octanol
Cl	-6.259206	0.311782	-1.685307
O	4.029180	-3.302298	-0.267649
O	0.786837	-2.278022	3.110012
O	1.436788	2.903115	-2.031535
O	2.896474	3.630751	-0.048521
N	1.915007	-2.103178	1.158249
C	1.985693	-1.985949	-0.285575
C	3.217241	-2.286857	1.774293
C	2.753797	-3.169434	-0.853225
C	3.938122	-3.456864	1.131971
C	0.796312	-2.042986	1.904050
C	-0.801066	-0.544321	0.645108
C	-0.494891	-1.704317	1.244313
C	0.165287	0.566422	0.519286
C	-2.150088	-0.337931	0.072569
C	0.312597	1.213099	-0.716304
C	0.941734	0.983387	1.587208
C	1.229654	2.232096	-0.882497
C	-2.832130	-1.378519	-0.557827
C	-2.769111	0.910610	0.141964
C	2.032101	2.634086	0.207222
C	1.873529	2.006846	1.430517
C	-4.095209	-1.189825	-1.094179
C	-4.032809	1.114782	-0.386887
C	-4.686686	0.060136	-1.004429
C	0.625747	2.585359	-3.144265
C	3.740088	4.074524	0.994761
H	2.484450	-1.049571	-0.556402
H	0.989822	-1.974028	-0.721934
H	3.107239	-2.460027	2.841973
H	3.800690	-1.368889	1.640301
H	2.165108	-4.086510	-0.710575
H	2.900257	-3.028567	-1.925348
H	4.956156	-3.521215	1.519249
H	3.421005	-4.392424	1.386731
H	-1.270350	-2.447835	1.396682
H	-0.296855	0.890861	-1.550502
H	0.819638	0.536880	2.565296
H	-2.365665	-2.350624	-0.654919
H	-2.267570	1.739866	0.623849
H	2.459548	2.311207	2.287273
H	-4.602354	-2.008136	-1.587182
H	-4.498624	2.088528	-0.317036
H	-0.436412	2.742180	-2.935771
H	0.772499	1.554970	-3.480112
H	0.925581	3.256810	-3.946076
H	3.173446	4.479385	1.837636
H	4.354454	4.868970	0.576242
H	4.397035	3.278936	1.356712

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	1.731976
O2	C10	1.411070
O2	C9	1.409664
O3	C11	1.228689
O4	C18	1.346647
O4	C26	1.413126
O5	C21	1.343833
O5	C27	1.413172
N6	C8	1.452261
N6	C7	1.450299
N6	C11	1.345853
C7	C9	1.520805
C7	H29	1.087341
C7	H28	1.094947
C8	H31	1.095916
C8	C10	1.516959
C8	H30	1.087212
C9	H33	1.091211
C9	H32	1.099060
C10	H34	1.091109
C10	H35	1.098902
C11	C13	1.489011
C12	C15	1.479952
C12	C13	1.341037
C12	C14	1.477640
C13	H36	1.085068
C14	C17	1.384625
C14	C16	1.402346
C15	C19	1.394777
C15	C20	1.395299
C16	H37	1.082199
C16	C18	1.380930
C17	C22	1.392933
C17	H38	1.082096
C18	C21	1.411738
C19	C23	1.385153
C19	H39	1.082592
C20	H40	1.082323
C20	C24	1.385028
C21	C22	1.383845
C22	H41	1.081705
C23	C25	1.385750
C23	H42	1.081610
C24	H43	1.081686
C24	C25	1.386071
C26	H46	1.087956
C26	H45	1.093632
C26	H44	1.093730
C27	H48	1.088002
C27	H47	1.093359
C27	H49	1.093411

Solvation input


CPCM Dielectric	-0.03905645Eh
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	-1629.43604587	Eh
Nuclear Repulsion	2616.12415157	Eh
Electronic Energy	-4245.56019744	Eh
One Electron Energy	-7428.84099601	Eh
Two Electron Energy	3183.28079857	Eh
Potential Energy	-3253.12835558	Eh
Kinetic Energy	1623.69230971	Eh
Virial Ratio	2.00353745
Dispersion correction	-0.026441871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.11587	-31.34617	0.76971
y	-1.26311	1.71271	0.44960
z	1.89370	-3.27098	-1.37728
μ [Debye]			4.17001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43604587	Eh
Final Single Point Energy	-1629.46248774
CPCM Dielectric	-0.03905645	Eh
Nuclear Repulsion	2616.12415157	Eh
Dispersion correction	-0.026441871	Eh

Report data

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