fentrazamide_CONF26_gas

Title:	fentrazamide_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367742
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_CONF26_gas
Cl	2.311873	-0.097907	-2.537015
O	-1.312882	0.340208	3.119279
O	0.908765	1.918178	1.506419
N	-2.616752	-0.142225	1.321732
N	-0.278152	-0.070941	1.134379
N	1.702794	0.014712	0.403624
N	0.024774	-1.251258	0.551295
N	1.191170	-1.196819	0.117156
C	-2.794158	-0.191970	-0.129971
C	-3.503464	-1.469456	-0.574323
C	-3.496872	1.061566	-0.656371
C	-3.648967	-1.508212	-2.092750
C	-3.638079	1.002880	-2.174847
C	-4.359407	-0.265296	-2.617184
C	-3.803580	-0.181808	2.173581
C	-1.450568	0.072007	1.955427
C	-3.954468	-1.496017	2.922346
C	0.793783	0.798250	1.096884
C	3.006426	0.384907	0.036409
C	3.410449	0.361232	-1.295770
C	3.890673	0.814586	1.015694
C	4.702156	0.730635	-1.634834
C	5.172271	1.207262	0.673451
C	5.579285	1.155231	-0.650623
H	-1.805700	-0.208496	-0.586482
H	-4.498658	-1.527518	-0.120830
H	-2.939358	-2.334716	-0.219715
H	-2.930283	1.946726	-0.357251
H	-4.492014	1.160496	-0.210950
H	-4.188101	-2.410621	-2.387971
H	-2.656525	-1.580874	-2.549959
H	-2.644472	1.034017	-2.634833
H	-4.166636	1.889556	-2.530637
H	-4.429276	-0.300586	-3.706473
H	-5.388438	-0.247961	-2.242171
H	-3.771369	0.651259	2.875976
H	-4.673137	-0.018198	1.539042
H	-4.863896	-1.477636	3.523498
H	-4.022299	-2.339934	2.236469
H	-3.117062	-1.667331	3.596165
H	3.565918	0.841343	2.046688
H	5.009941	0.698281	-2.670462
H	5.852642	1.545321	1.442311
H	6.582834	1.450846	-0.924569

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	1.719990
O2	C16	1.202265
O3	C18	1.197989
N4	C16	1.344414
N4	C9	1.463349
N4	C15	1.461429
N5	N7	1.350888
N5	C16	1.438441
N5	C18	1.380559
N6	C19	1.404047
N6	N8	1.345968
N6	C18	1.385945
N7	N8	1.245761
C9	C11	1.530443
C9	C10	1.527264
C9	H25	1.088910
C10	H27	1.092079
C10	C12	1.525875
C10	H26	1.095189
C11	H29	1.094758
C11	C13	1.526156
C11	H28	1.092705
C12	C14	1.524663
C12	H31	1.095108
C12	H30	1.091862
C13	H32	1.095359
C13	C14	1.524548
C13	H33	1.091858
C14	H35	1.095372
C14	H34	1.092098
C15	H36	1.090136
C15	H37	1.088824
C15	C17	1.520053
C17	H39	1.089598
C17	H40	1.088407
C17	H38	1.090312
C19	C21	1.387630
C19	C20	1.392299
C20	C22	1.385615
C21	H41	1.081263
C21	C23	1.383408
C22	H42	1.080881
C22	C24	1.385030
C23	C24	1.386196
C23	H43	1.080895
C24	H44	1.081455

Total SCF energy

	Value	Units
Total Energy	-1506.24785759	Eh
Nuclear Repulsion	2283.78752818	Eh
Electronic Energy	-3790.03538576	Eh
One Electron Energy	-6596.75743414	Eh
Two Electron Energy	2806.72204838	Eh
Potential Energy	-3007.46032436	Eh
Kinetic Energy	1501.21246677	Eh
Virial Ratio	2.00335422
Dispersion correction	-0.023112146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.57648	39.31376	-0.26272
y	-3.68636	3.42420	-0.26216
z	-0.45447	-0.66661	-1.12109
μ [Debye]			3.00167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.24785759	Eh
Final Single Point Energy	-1506.27096973
Nuclear Repulsion	2283.78752818	Eh
Dispersion correction	-0.023112146	Eh

Report data

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