fentrazamide_CONF4_gas

Title:	fentrazamide_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367739
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_CONF4_gas
Cl	3.591426	-1.643367	-1.339746
O	-1.733903	1.627718	1.161786
O	1.003019	0.321512	2.083590
N	-2.391130	-0.176977	-0.076057
N	-0.141221	0.453829	0.040739
N	1.970259	0.521284	-0.035527
N	0.246532	0.596157	-1.244970
N	1.490880	0.629417	-1.288757
C	-3.814033	0.082555	0.151677
C	-4.565071	0.315941	-1.158507
C	-4.484569	-1.005514	0.987878
C	-6.023507	0.671608	-0.881389
C	-5.941800	-0.643375	1.260951
C	-6.707165	-0.395454	-0.033639
C	-1.996916	-1.423606	-0.727158
C	-1.505882	0.694885	0.439377
C	-1.455065	-2.477191	0.228144
C	0.945991	0.430015	0.891464
C	3.345606	0.535326	0.247265
C	4.201961	-0.410927	-0.308236
C	3.847990	1.487284	1.122404
C	5.556271	-0.376818	-0.016437
C	5.196342	1.506448	1.432164
C	6.049851	0.579402	0.855100
H	-3.861337	1.008569	0.725972
H	-4.529601	-0.580097	-1.787935
H	-4.076882	1.114557	-1.721227
H	-3.942195	-1.134395	1.927108
H	-4.450265	-1.966603	0.462664
H	-6.556441	0.810042	-1.824145
H	-6.066890	1.633132	-0.359613
H	-5.979308	0.255624	1.884800
H	-6.417577	-1.437925	1.839337
H	-7.735881	-0.101901	0.186293
H	-6.768161	-1.328743	-0.603847
H	-2.883196	-1.812795	-1.226292
H	-1.283514	-1.224242	-1.525247
H	-2.193961	-2.756679	0.977419
H	-1.186626	-3.374898	-0.329116
H	-0.562513	-2.139260	0.753075
H	3.174831	2.211614	1.559239
H	6.214793	-1.108979	-0.461628
H	5.578416	2.249363	2.117792
H	7.106434	0.593980	1.085168

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	1.719207
O2	C16	1.201685
O3	C18	1.198411
N4	C16	1.345169
N4	C9	1.464197
N4	C15	1.460624
N5	C16	1.441985
N5	N7	1.350429
N5	C18	1.380699
N6	C19	1.404189
N6	N8	1.346136
N6	C18	1.384474
N7	N8	1.245562
C9	H25	1.090667
C9	C10	1.528106
C9	C11	1.527333
C10	C12	1.526542
C10	H27	1.092140
C10	H26	1.095592
C11	H29	1.095773
C11	H28	1.092215
C11	C13	1.526183
C12	H31	1.094834
C12	H30	1.091774
C12	C14	1.524693
C13	H33	1.091881
C13	C14	1.524209
C13	H32	1.094894
C14	H35	1.095393
C14	H34	1.092154
C15	H36	1.089080
C15	H37	1.088868
C15	C17	1.521922
C17	H40	1.089219
C17	H39	1.090172
C17	H38	1.088804
C19	C21	1.387257
C19	C20	1.391876
C20	C22	1.385809
C21	C23	1.383608
C21	H41	1.081028
C22	H42	1.080697
C22	C24	1.384758
C23	H43	1.080735
C23	C24	1.385963
C24	H44	1.081440

Total SCF energy

	Value	Units
Total Energy	-1506.24737009	Eh
Nuclear Repulsion	2244.64841252	Eh
Electronic Energy	-3750.89578261	Eh
One Electron Energy	-6518.54040345	Eh
Two Electron Energy	2767.64462084	Eh
Potential Energy	-3007.46899997	Eh
Kinetic Energy	1501.22162987	Eh
Virial Ratio	2.00334777
Dispersion correction	-0.022956797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.22612	48.11794	-0.10818
y	-5.62992	4.85112	-0.77880
z	4.00542	-4.52079	-0.51537
μ [Debye]			2.38960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.24737009	Eh
Final Single Point Energy	-1506.27032689
Nuclear Repulsion	2244.64841252	Eh
Dispersion correction	-0.022956797	Eh

Report data

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