fentrazamide_CONF52_water

Title:	fentrazamide_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367697
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_CONF52_water
Cl	3.934646	-1.341621	-0.087760
O	-0.792247	-2.845184	-0.665555
O	1.080662	-0.556660	-1.574738
N	-2.486722	-1.509416	0.081630
N	-0.237180	-0.890960	0.331092
N	1.512092	0.261104	0.569782
N	-0.154922	-0.494490	1.614870
N	0.879627	0.188719	1.752890
C	-2.903477	-0.099303	0.265782
C	-2.739600	0.716957	-1.017700
C	-4.325178	0.026964	0.801103
C	-3.071242	2.183103	-0.762006
C	-4.646207	1.495667	1.067324
C	-4.473173	2.341739	-0.188123
C	-3.474201	-2.532806	-0.271030
C	-1.212859	-1.835839	-0.138467
C	-3.902531	-2.526582	-1.726990
C	0.829110	-0.429301	-0.398989
C	2.690762	1.011283	0.391931
C	3.880759	0.375024	0.052960
C	2.657453	2.389151	0.544881
C	5.031358	1.118098	-0.153231
C	3.811570	3.131206	0.359684
C	4.991504	2.495116	0.002004
H	-2.260343	0.336069	1.031172
H	-3.402222	0.320291	-1.791723
H	-1.721049	0.631223	-1.403754
H	-4.438783	-0.552604	1.719629
H	-5.046396	-0.362997	0.076882
H	-2.969937	2.748750	-1.690280
H	-2.340919	2.601110	-0.061340
H	-3.989812	1.874952	1.856628
H	-5.666716	1.577909	1.445095
H	-4.676287	3.391935	0.032735
H	-5.208742	2.031525	-0.937548
H	-3.054243	-3.502173	-0.009290
H	-4.336869	-2.399793	0.376590
H	-4.567558	-3.371608	-1.906525
H	-4.445612	-1.619532	-1.988894
H	-3.052049	-2.623413	-2.401023
H	1.725153	2.872437	0.805697
H	5.953975	0.623710	-0.424039
H	3.784974	4.204754	0.481979
H	5.893327	3.070576	-0.155753

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	1.723246
O2	C16	1.213884
O3	C18	1.209084
N4	C9	1.481896
N4	C15	1.465200
N4	C16	1.333312
N5	N7	1.346121
N5	C18	1.372269
N5	C16	1.437091
N6	N8	1.343501
N6	C18	1.371729
N6	C19	1.408426
N7	N8	1.247444
C9	C11	1.524384
C9	C10	1.529857
C9	H25	1.090409
C10	C12	1.524779
C10	H26	1.093400
C10	H27	1.092627
C11	C13	1.526768
C11	H29	1.093947
C11	H28	1.092014
C12	H31	1.095004
C12	C14	1.523128
C12	H30	1.091747
C13	C14	1.523787
C13	H32	1.094400
C13	H33	1.091290
C14	H34	1.092220
C14	H35	1.094958
C15	H36	1.088368
C15	C17	1.517671
C15	H37	1.086876
C17	H40	1.089503
C17	H39	1.089160
C17	H38	1.090212
C19	C20	1.391337
C19	C21	1.386731
C20	C22	1.385118
C21	C23	1.384532
C21	H41	1.082023
C22	H42	1.081193
C22	C24	1.386313
C23	H43	1.080819
C23	C24	1.387368
C24	H44	1.081354

Solvation input


CPCM Dielectric	-0.04322421Eh
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	-1506.26525922	Eh
Nuclear Repulsion	2299.86015309	Eh
Electronic Energy	-3806.12541231	Eh
One Electron Energy	-6629.40170829	Eh
Two Electron Energy	2823.27629598	Eh
Potential Energy	-3007.43950580	Eh
Kinetic Energy	1501.17424658	Eh
Virial Ratio	2.00339135
Dispersion correction	-0.023892551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.92858	45.49325	-1.43533
y	13.14987	-10.28652	2.86336
z	-4.67609	5.64496	0.96887
μ [Debye]			8.50561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.26525922	Eh
Final Single Point Energy	-1506.28915177
CPCM Dielectric	-0.04322421	Eh
Nuclear Repulsion	2299.86015309	Eh
Dispersion correction	-0.023892551	Eh

Report data

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