dimethomorph_E_CONF2_water

Title:	dimethomorph_E_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399211
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_CONF2_water
Cl	-3.515244	-4.002850	0.316137
O	-4.428632	1.249860	1.583529
O	-1.740801	2.508473	-2.273491
O	4.909127	1.828825	0.778643
O	5.888018	-0.438918	0.070392
N	-2.367212	2.127369	-0.138257
C	-2.099835	1.826328	1.258366
C	-3.750945	2.507310	-0.376704
C	-3.098930	0.812105	1.779448
C	-4.681737	1.464800	0.210493
C	-1.469365	2.122011	-1.134075
C	0.371088	0.469897	-0.565446
C	-0.066389	1.701215	-0.865196
C	1.813948	0.198862	-0.393235
C	-0.561805	-0.665093	-0.386696
C	2.666828	1.179315	0.134615
C	2.356267	-1.021282	-0.766997
C	4.021318	0.946766	0.272428
C	-0.473190	-1.468984	0.750154
C	-1.557994	-0.941181	-1.320127
C	4.561068	-0.297648	-0.115225
C	3.719856	-1.266573	-0.633631
C	-1.375567	-2.495235	0.973226
C	-2.466580	-1.968660	-1.113874
C	-2.372652	-2.730992	0.038567
C	4.431152	3.099407	1.180318
C	6.470698	-1.697080	-0.216969
H	-2.183537	2.750941	1.838286
H	-1.089037	1.452061	1.391866
H	-3.939424	2.597061	-1.443022
H	-3.942345	3.483545	0.079084
H	-2.941411	-0.156301	1.289493
H	-2.950685	0.676054	2.851071
H	-5.713218	1.804322	0.114718
H	-4.580156	0.525174	-0.348905
H	0.655336	2.486851	-1.063266
H	2.245097	2.120601	0.461040
H	1.728828	-1.797416	-1.184516
H	0.297385	-1.281877	1.486673
H	-1.627955	-0.362563	-2.232049
H	4.108481	-2.227017	-0.943451
H	-1.302347	-3.096788	1.868857
H	-3.233835	-2.168770	-1.849175
H	3.693811	3.023312	1.983466
H	3.992615	3.651784	0.345732
H	5.293384	3.649746	1.549580
H	7.523133	-1.615401	0.043787
H	6.390203	-1.951979	-1.276341
H	6.022525	-2.497396	0.376581

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	1.732104
O2	C10	1.412618
O2	C9	1.413549
O3	C11	1.233410
O4	C26	1.415691
O4	C18	1.349995
O5	C21	1.347296
O5	C27	1.416003
N6	C11	1.340825
N6	C8	1.454623
N6	C7	1.453503
C7	H28	1.094633
C7	H29	1.086099
C7	C9	1.516036
C8	H31	1.094263
C8	H30	1.086560
C8	C10	1.515916
C9	H32	1.096667
C9	H33	1.090350
C10	H34	1.090138
C10	H35	1.098245
C11	C13	1.489197
C12	C15	1.480015
C12	C14	1.478162
C12	C13	1.340664
C13	H36	1.085054
C14	C16	1.402611
C14	C17	1.386564
C15	C19	1.395178
C15	C20	1.392807
C16	C18	1.381200
C16	H37	1.081864
C17	C22	1.391880
C17	H38	1.081844
C18	C21	1.410734
C19	H39	1.082245
C19	C23	1.384643
C20	H40	1.082264
C20	C24	1.387005
C21	C22	1.383907
C22	H41	1.081421
C23	H42	1.081380
C23	C25	1.386848
C24	C25	1.384952
C24	H43	1.081384
C26	H45	1.092689
C26	H46	1.087507
C26	H44	1.092936
C27	H48	1.092576
C27	H47	1.087329
C27	H49	1.092550

Solvation input


CPCM Dielectric	-0.04921327Eh
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	-1629.42793851	Eh
Nuclear Repulsion	2624.65138273	Eh
Electronic Energy	-4254.07932124	Eh
One Electron Energy	-7445.88269458	Eh
Two Electron Energy	3191.80337335	Eh
Potential Energy	-3253.11787584	Eh
Kinetic Energy	1623.68993733	Eh
Virial Ratio	2.00353393
Dispersion correction	-0.027769800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.59402	-11.58850	1.00553
y	15.70607	-16.08541	-0.37934
z	4.50192	-2.86210	1.63982
μ [Debye]			4.98347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42793851	Eh
Final Single Point Energy	-1629.45570831
CPCM Dielectric	-0.04921327	Eh
Nuclear Repulsion	2624.65138273	Eh
Dispersion correction	-0.027769800	Eh

Report data

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