dimethomorph_Z_CONF24_water

Title:	dimethomorph_Z_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399190
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_CONF24_water
Cl	-6.424712	0.436197	-0.505715
O	3.329599	-2.829731	3.272709
O	2.051308	-1.897578	-1.052681
O	1.501344	3.131008	-2.612093
O	2.871745	3.794744	-0.542680
N	1.840703	-3.045965	0.886998
C	1.192492	-3.206882	2.178675
C	3.245263	-3.418666	0.929971
C	1.968520	-2.451540	3.245398
C	3.949273	-2.629491	2.017082
C	1.365277	-2.254131	-0.095428
C	-0.541375	-0.663317	-0.231089
C	-0.078681	-1.903573	-0.027932
C	0.375927	0.498721	-0.295219
C	-1.989218	-0.390814	-0.324069
C	0.468072	1.264449	-1.462778
C	1.130377	0.851530	0.807967
C	1.320903	2.350514	-1.524601
C	-2.877781	-1.345809	-0.823111
C	-2.506654	0.834851	0.097577
C	2.083793	2.709154	-0.392552
C	1.979175	1.956163	0.762408
C	-4.238293	-1.099995	-0.879927
C	-3.866788	1.094614	0.049939
C	-4.723718	0.121245	-0.437147
C	0.797156	2.799267	-3.794466
C	3.655048	4.202450	0.564071
H	1.150801	-4.270815	2.424693
H	0.170167	-2.835574	2.152609
H	3.717451	-3.243440	-0.032774
H	3.313654	-4.489169	1.140919
H	1.873529	-1.371541	3.068793
H	1.548911	-2.669914	4.228296
H	4.985580	-2.956835	2.108183
H	3.951519	-1.563013	1.752555
H	-0.770894	-2.722626	0.135772
H	-0.126834	0.984300	-2.322562
H	1.053189	0.281681	1.724854
H	-2.506880	-2.292752	-1.192945
H	-1.845947	1.598887	0.485935
H	2.547557	2.213237	1.645784
H	-4.908872	-1.851104	-1.274514
H	-4.249456	2.046445	0.392165
H	1.056216	1.800990	-4.155953
H	1.093450	3.529822	-4.543570
H	-0.285344	2.857694	-3.656417
H	3.036657	4.476161	1.422596
H	4.212058	5.078861	0.241412
H	4.364074	3.428798	0.869093

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	1.731265
O2	C10	1.414458
O2	C9	1.412908
O3	C11	1.230488
O4	C18	1.350692
O4	C26	1.415605
O5	C27	1.415869
O5	C21	1.349782
N6	C8	1.453802
N6	C11	1.348403
N6	C7	1.454132
C7	H28	1.092802
C7	C9	1.520085
C7	H29	1.087979
C8	C10	1.516653
C8	H30	1.086528
C8	H31	1.093231
C9	H33	1.090801
C9	H32	1.098458
C10	H35	1.098797
C10	H34	1.090590
C11	C13	1.487434
C12	C14	1.481853
C12	C15	1.476195
C12	C13	1.339251
C13	H36	1.084807
C14	C16	1.399294
C14	C17	1.382277
C15	C19	1.396640
C15	C20	1.395629
C16	H37	1.082416
C16	C18	1.382273
C17	H38	1.082297
C17	C22	1.393825
C18	C21	1.411439
C19	C23	1.383707
C19	H39	1.082149
C20	H40	1.082177
C20	C24	1.385536
C21	C22	1.382705
C22	H41	1.081433
C23	C25	1.386766
C23	H42	1.081453
C24	H43	1.081451
C24	C25	1.385290
C26	H45	1.087501
C26	H44	1.092860
C26	H46	1.092830
C27	H47	1.092882
C27	H49	1.092837
C27	H48	1.087412

Solvation input


CPCM Dielectric	-0.05427230Eh
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	-1629.42802489	Eh
Nuclear Repulsion	2585.01900896	Eh
Electronic Energy	-4214.44703385	Eh
One Electron Energy	-7367.95617948	Eh
Two Electron Energy	3153.50914563	Eh
Potential Energy	-3253.11464348	Eh
Kinetic Energy	1623.68661859	Eh
Virial Ratio	2.00353603
Dispersion correction	-0.025205596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.20540	-30.53625	-0.33086
y	-2.30824	1.70423	-0.60400
z	7.34560	-5.75138	1.59422
μ [Debye]			4.41411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42802489	Eh
Final Single Point Energy	-1629.45323049
CPCM Dielectric	-0.0542723	Eh
Nuclear Repulsion	2585.01900896	Eh
Dispersion correction	-0.025205596	Eh

Report data

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