dimethomorph_E_CONF13_water

Title:	dimethomorph_E_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399214
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_CONF13_water
Cl	-2.971192	-4.820905	0.486664
O	-4.345477	3.130732	1.480119
O	-2.239948	0.733769	-1.925895
O	4.847757	1.498673	-1.312216
O	5.779897	-0.065434	0.510152
N	-2.469175	2.504574	-0.533193
C	-2.062046	3.228420	0.660619
C	-3.870186	2.714714	-0.859020
C	-2.993354	2.892438	1.812907
C	-4.735411	2.384793	0.343765
C	-1.772288	1.482447	-1.068488
C	0.219207	0.189880	-0.289508
C	-0.355123	1.350618	-0.638093
C	1.673634	0.100438	-0.058384
C	-0.570874	-1.045556	-0.090234
C	2.561752	0.872912	-0.820592
C	2.190218	-0.743976	0.912760
C	3.925039	0.804734	-0.611843
C	-0.183792	-2.236377	-0.702904
C	-1.703994	-1.051106	0.719450
C	4.438032	-0.053620	0.383727
C	3.561471	-0.814670	1.137471
C	-0.920899	-3.396976	-0.537909
C	-2.448474	-2.205708	0.901227
C	-2.050357	-3.370676	0.265814
C	4.392924	2.382148	-2.320330
C	6.346747	-0.931656	1.476737
H	-2.087828	4.301387	0.453947
H	-1.043765	2.971712	0.943856
H	-4.159381	2.097550	-1.705556
H	-4.010877	3.760176	-1.147027
H	-2.847055	1.843204	2.105000
H	-2.752689	3.517228	2.673920
H	-5.775692	2.634199	0.131706
H	-4.679479	1.307304	0.551448
H	0.249124	2.250481	-0.676364
H	2.165311	1.507062	-1.602351
H	1.532666	-1.348989	1.522628
H	0.697624	-2.261812	-1.330681
H	-2.009686	-0.147417	1.232482
H	3.927472	-1.476812	1.909976
H	-0.614162	-4.309228	-1.031052
H	-3.322628	-2.192333	1.537686
H	3.748279	3.166729	-1.915989
H	3.855989	1.855969	-3.113390
H	5.279918	2.844467	-2.746898
H	6.019318	-0.683211	2.489137
H	7.424048	-0.798563	1.415260
H	6.109430	-1.978731	1.273361

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	1.732015
O2	C9	1.412717
O2	C10	1.414134
O3	C11	1.230598
O4	C18	1.350364
O4	C26	1.415519
O5	C21	1.347859
O5	C27	1.416314
N6	C8	1.453669
N6	C7	1.454268
N6	C11	1.347938
C7	H28	1.092994
C7	H29	1.087666
C7	C9	1.519206
C8	H30	1.086806
C8	H31	1.093496
C8	C10	1.517944
C9	H33	1.090700
C9	H32	1.098915
C10	H34	1.090576
C10	H35	1.098746
C11	C13	1.486935
C12	C15	1.479946
C12	C14	1.475390
C12	C13	1.341148
C13	H36	1.084589
C14	C16	1.402295
C14	C17	1.386728
C15	C19	1.394006
C15	C20	1.392688
C16	C18	1.380861
C16	H37	1.081877
C17	C22	1.391340
C17	H38	1.081829
C18	C21	1.411061
C19	H39	1.082426
C19	C23	1.384753
C20	C24	1.385785
C20	H40	1.083191
C21	C22	1.384083
C22	H41	1.081274
C23	H42	1.081426
C23	C25	1.386484
C24	H43	1.081390
C24	C25	1.385423
C26	H45	1.092752
C26	H46	1.087409
C26	H44	1.092990
C27	H49	1.092725
C27	H47	1.092652
C27	H48	1.087231

Solvation input


CPCM Dielectric	-0.05420582Eh
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	-1629.42879008	Eh
Nuclear Repulsion	2565.61065762	Eh
Electronic Energy	-4195.03944771	Eh
One Electron Energy	-7328.79349384	Eh
Two Electron Energy	3133.75404613	Eh
Potential Energy	-3253.11766547	Eh
Kinetic Energy	1623.68887539	Eh
Virial Ratio	2.00353511
Dispersion correction	-0.024985194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.24946	-9.96040	1.28906
y	24.32691	-22.80248	1.52443
z	2.10140	-0.72947	1.37193
μ [Debye]			6.15712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42879008	Eh
Final Single Point Energy	-1629.45377528
CPCM Dielectric	-0.05420582	Eh
Nuclear Repulsion	2565.61065762	Eh
Dispersion correction	-0.024985194	Eh

Report data

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