dimethomorph_E_CONF5_water

Title:	dimethomorph_E_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399209
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_E_CONF5_water
Cl	-3.268073	-3.661209	2.479915
O	-4.393934	0.916980	-2.721176
O	-1.847704	3.168479	0.732503
O	4.699816	1.078119	-1.919062
O	5.861672	-0.367597	-0.138593
N	-2.515881	1.559858	-0.709297
C	-2.267501	0.469294	-1.636959
C	-3.932017	1.837237	-0.526220
C	-3.012033	0.716492	-2.936253
C	-4.611641	2.023038	-1.868616
C	-1.583309	2.204046	0.010467
C	0.339921	0.601168	0.313707
C	-0.162713	1.776044	-0.092076
C	1.783379	0.310996	0.204745
C	-0.526063	-0.453992	0.885151
C	2.540699	0.845414	-0.847864
C	2.421002	-0.478615	1.148939
C	3.898723	0.610091	-0.938306
C	-1.424549	-0.173911	1.911973
C	-0.470192	-1.754438	0.382965
C	4.538293	-0.185695	0.035778
C	3.789209	-0.721218	1.068954
C	-2.270048	-1.154704	2.408891
C	-1.310975	-2.743443	0.864375
C	-2.209830	-2.431081	1.873452
C	4.113573	1.865063	-2.939749
C	6.544653	-1.201845	0.779893
H	-2.597449	-0.474943	-1.191737
H	-1.205427	0.386469	-1.855392
H	-4.067550	2.732359	0.075251
H	-4.388088	0.999724	0.012842
H	-2.574621	1.580949	-3.455005
H	-2.902467	-0.154042	-3.584852
H	-5.688528	2.117197	-1.721275
H	-4.253464	2.948753	-2.339946
H	0.507758	2.561686	-0.423589
H	2.041992	1.430227	-1.609328
H	1.866259	-0.903616	1.974736
H	-1.462839	0.815493	2.349398
H	0.224309	-1.999140	-0.410417
H	4.253641	-1.334313	1.828930
H	-2.959054	-0.921076	3.209389
H	-1.264934	-3.742954	0.453030
H	4.917619	2.134046	-3.620841
H	3.667525	2.780622	-2.543268
H	3.352743	1.310921	-3.496131
H	7.580108	-1.239187	0.450352
H	6.140156	-2.217022	0.784524
H	6.513142	-0.800551	1.795967

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	1.732308
O2	C10	1.413372
O2	C9	1.412835
O3	C11	1.233439
O4	C26	1.415897
O4	C18	1.350068
O5	C27	1.416351
O5	C21	1.347155
N6	C8	1.454612
N6	C11	1.342657
N6	C7	1.453127
C7	H29	1.087462
C7	C9	1.517761
C7	H28	1.094839
C8	H30	1.086913
C8	H31	1.095453
C8	C10	1.516060
C9	H33	1.091107
C9	H32	1.098963
C10	H34	1.090991
C10	H35	1.098813
C11	C13	1.487210
C12	C15	1.479811
C12	C14	1.476362
C12	C13	1.340759
C13	H36	1.084742
C14	C16	1.402541
C14	C17	1.386200
C15	C20	1.395160
C15	C19	1.392870
C16	H37	1.081916
C16	C18	1.381226
C17	C22	1.391849
C17	H38	1.081807
C18	C21	1.411086
C19	H39	1.082463
C19	C23	1.386993
C20	H40	1.082435
C20	C24	1.384486
C21	C22	1.383967
C22	H41	1.081271
C23	C25	1.385446
C23	H42	1.081715
C24	C25	1.386992
C24	H43	1.081826
C26	H44	1.087533
C26	H45	1.092888
C26	H46	1.093388
C27	H48	1.092805
C27	H47	1.087271
C27	H49	1.092903

Solvation input


CPCM Dielectric	-0.04943782Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1629.42754695	Eh
Nuclear Repulsion	2594.30535091	Eh
Electronic Energy	-4223.73289786	Eh
One Electron Energy	-7385.28335264	Eh
Two Electron Energy	3161.55045478	Eh
Potential Energy	-3253.10154911	Eh
Kinetic Energy	1623.67400216	Eh
Virial Ratio	2.00354353
Dispersion correction	-0.026190892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.65602	-10.64826	1.00776
y	12.49017	-13.63736	-1.14719
z	-15.93947	14.63750	-1.30198
μ [Debye]			5.10059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42754695	Eh
Final Single Point Energy	-1629.45373784
CPCM Dielectric	-0.04943782	Eh
Nuclear Repulsion	2594.30535091	Eh
Dispersion correction	-0.026190892	Eh

Report data

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