fentrazamide_CONF17_water

Title:	fentrazamide_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367710
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20ClN5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
fentrazamide_CONF17_water
Cl	2.404285	0.991709	2.591801
O	-1.202380	-3.223302	-1.035727
O	0.198371	0.518740	-1.491440
N	-2.399012	-1.301263	-0.841309
N	-0.138946	-1.407949	-0.192877
N	1.702096	-0.396713	0.035392
N	0.639380	-2.103911	0.660727
N	1.715462	-1.494526	0.810202
C	-2.629755	-0.029311	-0.141191
C	-3.137421	1.061534	-1.080149
C	-3.566831	-0.217848	1.051694
C	-3.299340	2.373454	-0.318953
C	-3.735515	1.099280	1.802851
C	-4.224219	2.209872	0.880801
C	-3.526308	-1.911047	-1.554741
C	-1.308195	-2.053160	-0.725910
C	-3.330487	-1.922621	-3.059550
C	0.531110	-0.306380	-0.671799
C	2.787982	0.496840	-0.042348
C	3.205260	1.205210	1.080638
C	3.418114	0.693492	-1.261942
C	4.263886	2.093198	0.986718
C	4.461614	1.598312	-1.361745
C	4.885358	2.290309	-0.236894
H	-1.680444	0.310570	0.269161
H	-4.104682	0.777009	-1.504985
H	-2.447272	1.189820	-1.915306
H	-3.159219	-0.983835	1.715670
H	-4.546228	-0.571048	0.715354
H	-3.681998	3.141566	-0.993967
H	-2.317183	2.718705	0.020589
H	-2.776278	1.389396	2.243754
H	-4.429252	0.959632	2.634303
H	-4.299016	3.150433	1.431032
H	-5.233838	1.972867	0.529357
H	-3.695216	-2.919542	-1.177215
H	-4.419551	-1.343185	-1.307436
H	-4.206522	-2.362341	-3.536294
H	-3.207944	-0.911968	-3.448696
H	-2.462899	-2.509846	-3.357934
H	3.091415	0.132318	-2.127251
H	4.593276	2.636195	1.861697
H	4.947312	1.753921	-2.314695
H	5.705141	2.992108	-0.306744

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	C20	1.723588
O2	C16	1.215078
O3	C18	1.209690
N4	C16	1.329868
N4	C9	1.470126
N4	C15	1.466839
N5	C18	1.375426
N5	C16	1.437903
N5	N7	1.348627
N6	C19	1.408414
N6	N8	1.343764
N6	C18	1.370944
N7	N8	1.245651
C9	C11	1.528605
C9	C10	1.526208
C9	H25	1.088623
C10	H26	1.094090
C10	C12	1.525376
C10	H27	1.090986
C11	H28	1.092588
C11	H29	1.094118
C11	C13	1.525620
C12	C14	1.523670
C12	H30	1.091818
C12	H31	1.095043
C13	C14	1.523950
C13	H32	1.094851
C13	H33	1.091826
C14	H34	1.092247
C14	H35	1.094995
C15	H37	1.086973
C15	C17	1.517541
C15	H36	1.090008
C17	H39	1.089895
C17	H40	1.089300
C17	H38	1.089989
C19	C21	1.386776
C19	C20	1.391764
C20	C22	1.384931
C21	C23	1.384757
C21	H41	1.081854
C22	H42	1.081171
C22	C24	1.386473
C23	C24	1.386978
C23	H43	1.080847
C24	H44	1.081409

Solvation input


CPCM Dielectric	-0.03788581Eh
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	-1506.26712531	Eh
Nuclear Repulsion	2304.56881733	Eh
Electronic Energy	-3810.83594264	Eh
One Electron Energy	-6638.59812852	Eh
Two Electron Energy	2827.76218588	Eh
Potential Energy	-3007.43599762	Eh
Kinetic Energy	1501.16887231	Eh
Virial Ratio	2.00339619
Dispersion correction	-0.023758453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.65965	38.30162	-0.35803
y	8.70966	-6.33218	2.37748
z	-13.00660	12.85292	-0.15368
μ [Debye]			6.12369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.26712531	Eh
Final Single Point Energy	-1506.29088376
CPCM Dielectric	-0.03788581	Eh
Nuclear Repulsion	2304.56881733	Eh
Dispersion correction	-0.023758453	Eh

Report data

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