dimethomorph_E_CONF15_water

Title:	dimethomorph_E_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399213
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_CONF15_water
Cl	-2.214530	-5.207269	-0.392550
O	-4.267894	4.475307	-0.718872
O	-2.636057	0.500628	1.614433
O	4.513717	-1.048129	-1.317001
O	5.698441	0.695546	0.163875
N	-2.908456	2.140998	0.083355
C	-2.437604	2.925171	-1.045633
C	-4.337661	2.273188	0.306961
C	-2.868585	4.369699	-0.887894
C	-4.703799	3.742299	0.408566
C	-2.156478	1.272453	0.783876
C	0.095508	0.262309	0.387524
C	-0.687783	1.336350	0.561062
C	1.565032	0.392207	0.367043
C	-0.470507	-1.089948	0.181284
C	2.330412	-0.429899	-0.472186
C	2.217499	1.323626	1.161050
C	3.705432	-0.305590	-0.529997
C	-1.413446	-1.327292	-0.815268
C	-0.055847	-2.154570	0.979229
C	4.356131	0.651128	0.275579
C	3.601165	1.453398	1.115060
C	-1.952910	-2.591006	-1.000786
C	-0.594367	-3.419826	0.815299
C	-1.542084	-3.625596	-0.176149
C	3.928838	-2.089015	-2.077555
C	6.403883	1.598592	0.996298
H	-2.854890	2.509471	-1.968540
H	-1.355038	2.873976	-1.134033
H	-4.624590	1.766476	1.224842
H	-4.883625	1.803330	-0.517233
H	-2.341018	4.822330	-0.037732
H	-2.603629	4.931013	-1.784643
H	-5.788178	3.844449	0.464550
H	-4.278079	4.164443	1.328546
H	-0.233069	2.319258	0.613593
H	1.827733	-1.157184	-1.095833
H	1.658587	1.948059	1.845616
H	-1.726314	-0.521224	-1.467522
H	0.684986	-1.995526	1.752373
H	4.076364	2.182380	1.757153
H	-2.681288	-2.761443	-1.781854
H	-0.276359	-4.232937	1.453686
H	3.228734	-1.706784	-2.824700
H	3.411174	-2.814587	-1.444922
H	4.745397	-2.591317	-2.590677
H	6.131209	2.637285	0.794746
H	7.459159	1.464383	0.771234
H	6.240300	1.386881	2.055828

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	1.732254
O2	C10	1.413658
O2	C9	1.413431
O3	C11	1.231071
O4	C18	1.350579
O4	C26	1.415616
O5	C27	1.416357
O5	C21	1.347682
N6	C8	1.452619
N6	C7	1.453012
N6	C11	1.345575
C7	H29	1.087375
C7	C9	1.515680
C7	H28	1.094848
C8	C10	1.517454
C8	H30	1.087010
C8	H31	1.094595
C9	H33	1.090612
C9	H32	1.098170
C10	H34	1.090618
C10	H35	1.098092
C11	C13	1.486874
C12	C15	1.480374
C12	C14	1.475396
C12	C13	1.340606
C13	H36	1.084266
C14	C17	1.386976
C14	C16	1.402131
C15	C20	1.393585
C15	C19	1.392330
C16	C18	1.381837
C16	H37	1.081927
C17	C22	1.390499
C17	H38	1.082095
C18	C21	1.409848
C19	C23	1.386511
C19	H39	1.083082
C20	H40	1.082534
C20	C24	1.384828
C21	C22	1.385041
C22	H41	1.081440
C23	C25	1.385345
C23	H42	1.081504
C24	C25	1.386895
C24	H43	1.081581
C26	H46	1.087368
C26	H44	1.092919
C26	H45	1.093003
C27	H49	1.092788
C27	H47	1.092638
C27	H48	1.087324

Solvation input


CPCM Dielectric	-0.05413037Eh
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	-1629.42888434	Eh
Nuclear Repulsion	2546.34459496	Eh
Electronic Energy	-4175.77347930	Eh
One Electron Energy	-7290.41442513	Eh
Two Electron Energy	3114.64094582	Eh
Potential Energy	-3253.11411001	Eh
Kinetic Energy	1623.68522567	Eh
Virial Ratio	2.00353742
Dispersion correction	-0.024165761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.49360	-7.22968	1.26393
y	26.88899	-25.01835	1.87064
z	-1.72934	0.76698	-0.96236
μ [Debye]			6.23800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42888434	Eh
Final Single Point Energy	-1629.4530501
CPCM Dielectric	-0.05413037	Eh
Nuclear Repulsion	2546.34459496	Eh
Dispersion correction	-0.024165761	Eh

Report data

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