fentrazamide_CONF7_gas

Title:	fentrazamide_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367735
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_CONF7_gas
Cl	3.866110	-2.158693	-0.276243
O	-1.703833	-2.024284	0.461091
O	0.464812	0.749914	-1.331711
N	-2.350013	0.153770	0.221942
N	-0.113822	-0.404507	0.628133
N	1.932781	0.043103	0.343425
N	0.594917	-0.930402	1.650305
N	1.796710	-0.648109	1.493923
C	-3.707638	-0.206146	-0.192126
C	-4.755375	0.143642	0.863257
C	-4.060609	0.400210	-1.550498
C	-6.142566	-0.303042	0.410819
C	-5.450336	-0.049134	-1.992190
C	-6.505481	0.290887	-0.945744
C	-2.060683	1.549009	0.539436
C	-1.474531	-0.845234	0.430997
C	-1.926355	1.827469	2.029367
C	0.718122	0.208363	-0.287440
C	3.186404	0.454892	-0.139868
C	4.172052	-0.477936	-0.450962
C	3.429787	1.806351	-0.333573
C	5.404186	-0.050894	-0.920453
C	4.652640	2.231740	-0.821481
C	5.640392	1.301045	-1.106624
H	-3.709969	-1.290961	-0.305270
H	-4.771570	1.225145	1.039529
H	-4.492966	-0.330696	1.811803
H	-3.307920	0.108279	-2.285741
H	-4.041214	1.494224	-1.500423
H	-6.884059	-0.022441	1.161729
H	-6.167680	-1.395864	0.347832
H	-5.444556	-1.130640	-2.163546
H	-5.699854	0.411337	-2.950353
H	-7.485788	-0.068823	-1.265735
H	-6.590542	1.379386	-0.855545
H	-1.185832	1.894368	-0.008810
H	-2.885467	2.137734	0.140911
H	-1.738705	2.889478	2.190866
H	-2.835701	1.563479	2.567917
H	-1.101455	1.277504	2.480844
H	2.653657	2.521279	-0.096547
H	6.168002	-0.780556	-1.150844
H	4.834556	3.286560	-0.972747
H	6.602143	1.624941	-1.480722

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	1.717286
O2	C16	1.201517
O3	C18	1.203306
N4	C15	1.459865
N4	C9	1.464287
N4	C16	1.344686
N5	C18	1.380585
N5	C16	1.443825
N5	N7	1.350449
N6	C18	1.378658
N6	N8	1.349050
N6	C19	1.405245
N7	N8	1.244368
C9	C10	1.527723
C9	H25	1.090702
C9	C11	1.528866
C10	C12	1.525951
C10	H27	1.092518
C10	H26	1.095894
C11	H29	1.095331
C11	H28	1.091946
C11	C13	1.525891
C12	H30	1.091977
C12	H31	1.094924
C12	C14	1.524704
C13	H32	1.095012
C13	H33	1.091957
C13	C14	1.524465
C14	H35	1.095537
C14	H34	1.092148
C15	H37	1.088893
C15	C17	1.521670
C15	H36	1.088674
C17	H38	1.090485
C17	H39	1.089329
C17	H40	1.089382
C19	C21	1.386794
C19	C20	1.392282
C20	C22	1.385980
C21	H41	1.081518
C21	C23	1.383611
C22	H42	1.081157
C22	C24	1.384988
C23	H43	1.081027
C23	C24	1.386778
C24	H44	1.081584

Total SCF energy

	Value	Units
Total Energy	-1506.24789357	Eh
Nuclear Repulsion	2251.55227801	Eh
Electronic Energy	-3757.80017157	Eh
One Electron Energy	-6532.30112996	Eh
Two Electron Energy	2774.50095839	Eh
Potential Energy	-3007.45494823	Eh
Kinetic Energy	1501.20705467	Eh
Virial Ratio	2.00335786
Dispersion correction	-0.023207620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.71857	49.60651	-0.11206
y	18.90129	-16.97968	1.92161
z	-1.71311	1.49251	-0.22061
μ [Debye]			4.92468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.24789357	Eh
Final Single Point Energy	-1506.27110119
Nuclear Repulsion	2251.55227801	Eh
Dispersion correction	-0.023207620	Eh

Report data

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