fentrazamide_CONF1_gas

Title:	fentrazamide_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367750
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_CONF1_gas
Cl	3.655753	-1.727932	-1.071391
O	-1.886500	-0.162492	2.203301
O	0.443669	1.599290	-0.447532
N	-2.298736	-0.161748	-0.042717
N	-0.114264	-0.318651	0.785104
N	1.942210	0.109184	0.547359
N	0.604832	-1.226039	1.480283
N	1.815579	-0.988858	1.320558
C	-3.722137	0.129361	0.139950
C	-4.128131	1.417589	-0.574979
C	-4.617423	-1.040666	-0.264420
C	-5.596217	1.737690	-0.308380
C	-6.083116	-0.708850	0.001836
C	-6.500360	0.576062	-0.704647
C	-1.823577	-0.534915	-1.372434
C	-1.528047	-0.207896	1.057096
C	-1.526042	-2.018516	-1.529554
C	0.710649	0.616580	0.193498
C	3.195887	0.625631	0.180887
C	4.086301	-0.142452	-0.564097
C	3.534510	1.921799	0.539308
C	5.321652	0.376763	-0.916414
C	4.759627	2.448137	0.168738
C	5.653854	1.670956	-0.551098
H	-3.861876	0.289128	1.209741
H	-3.975967	1.322048	-1.655482
H	-3.487103	2.235739	-0.240170
H	-4.323169	-1.935886	0.288483
H	-4.492950	-1.267500	-1.329300
H	-5.880690	2.644512	-0.846080
H	-5.732165	1.956468	0.756016
H	-6.238012	-0.598115	1.080092
H	-6.713896	-1.542045	-0.314766
H	-7.541940	0.811759	-0.476038
H	-6.447893	0.427990	-1.788784
H	-2.607061	-0.252217	-2.073832
H	-0.965908	0.071238	-1.658133
H	-1.201217	-2.222282	-2.550247
H	-0.733133	-2.354756	-0.862743
H	-2.408157	-2.626438	-1.331688
H	2.831847	2.512667	1.110558
H	6.011756	-0.229415	-1.486165
H	5.016299	3.460141	0.448818
H	6.616946	2.072199	-0.835823

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	1.719438
O2	C16	1.201805
O3	C18	1.203294
N4	C16	1.343756
N4	C9	1.464303
N4	C15	1.460540
N5	C16	1.443963
N5	N7	1.350454
N5	C18	1.380267
N6	C19	1.404537
N6	C18	1.378191
N6	N8	1.348914
N7	N8	1.244056
C9	H25	1.090644
C9	C10	1.528230
C9	C11	1.527748
C10	H26	1.095340
C10	C12	1.526046
C10	H27	1.091963
C11	H28	1.092569
C11	C13	1.526188
C11	H29	1.095863
C12	H31	1.095118
C12	H30	1.091958
C12	C14	1.524428
C13	H32	1.094939
C13	H33	1.091941
C13	C14	1.524536
C14	H34	1.092110
C14	H35	1.095459
C15	H36	1.088910
C15	H37	1.088412
C15	C17	1.521278
C17	H39	1.089219
C17	H38	1.090342
C17	H40	1.089425
C19	C21	1.386789
C19	C20	1.392045
C20	C22	1.385570
C21	H41	1.081289
C21	C23	1.383931
C22	C24	1.385189
C22	H42	1.080885
C23	C24	1.386296
C23	H43	1.080961
C24	H44	1.081485

Total SCF energy

	Value	Units
Total Energy	-1506.24885077	Eh
Nuclear Repulsion	2257.25044684	Eh
Electronic Energy	-3763.49929761	Eh
One Electron Energy	-6543.66527312	Eh
Two Electron Energy	2780.16597551	Eh
Potential Energy	-3007.46436867	Eh
Kinetic Energy	1501.21551790	Eh
Virial Ratio	2.00335284
Dispersion correction	-0.023282097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.60426	47.68210	0.07785
y	6.16675	-5.68472	0.48203
z	-9.32556	7.96533	-1.36023
μ [Debye]			3.67343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.24885077	Eh
Final Single Point Energy	-1506.27213287
Nuclear Repulsion	2257.25044684	Eh
Dispersion correction	-0.023282097	Eh

Report data

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