fentrazamide_CONF43_octanol

Title:	fentrazamide_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367717
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_CONF43_octanol
Cl	3.891274	-1.479723	0.106513
O	-0.747288	-2.650351	-0.924426
O	1.314728	-0.496944	-1.700066
N	-2.474074	-1.283044	-0.366338
N	-0.243070	-0.665903	0.043511
N	1.561689	0.346145	0.462091
N	-0.267187	-0.246320	1.323433
N	0.795740	0.358195	1.565450
C	-2.974964	0.052675	-0.010809
C	-3.918207	0.606191	-1.078448
C	-3.632674	0.064672	1.367448
C	-4.372786	2.014430	-0.705649
C	-4.097125	1.471968	1.730867
C	-5.027983	2.045488	0.669516
C	-3.442622	-2.331228	-0.697547
C	-1.189247	-1.618959	-0.465510
C	-3.637993	-2.567090	-2.185881
C	0.938147	-0.315419	-0.569466
C	2.817039	0.981707	0.422079
C	3.976052	0.236266	0.229722
C	2.892589	2.358501	0.571711
C	5.206450	0.870162	0.164807
C	4.123430	2.991051	0.528217
C	5.274591	2.246571	0.314356
H	-2.119332	0.727578	0.017878
H	-4.799734	-0.033796	-1.180183
H	-3.413958	0.617073	-2.047477
H	-2.928046	-0.306191	2.114160
H	-4.493312	-0.612391	1.377618
H	-5.063743	2.384597	-1.466506
H	-3.511455	2.691018	-0.716054
H	-3.223777	2.123920	1.839868
H	-4.591971	1.454343	2.704386
H	-5.313426	3.067911	0.928577
H	-5.954486	1.461526	0.643781
H	-3.132554	-3.256718	-0.210616
H	-4.390220	-2.053274	-0.239205
H	-4.390027	-3.344593	-2.327867
H	-3.987226	-1.672495	-2.699644
H	-2.722876	-2.902636	-2.670977
H	1.983358	2.926388	0.721386
H	6.106247	0.290746	0.009477
H	4.180711	4.064153	0.648184
H	6.237964	2.736390	0.266794

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	1.722494
O2	C16	1.212312
O3	C18	1.205413
N4	C16	1.331711
N4	C15	1.465085
N4	C9	1.470183
N5	N7	1.347157
N5	C18	1.376173
N5	C16	1.436200
N6	C19	1.407638
N6	N8	1.343214
N6	C18	1.374984
N7	N8	1.246525
C9	C10	1.528378
C9	C11	1.527193
C9	H25	1.090148
C10	C12	1.526027
C10	H27	1.092430
C10	H26	1.094086
C11	H29	1.095087
C11	H28	1.091613
C11	C13	1.525867
C12	C14	1.523590
C12	H31	1.095340
C12	H30	1.092405
C13	C14	1.523774
C13	H32	1.095290
C13	H33	1.092210
C14	H34	1.092675
C14	H35	1.095482
C15	H37	1.088705
C15	C17	1.519519
C15	H36	1.090768
C17	H40	1.088737
C17	H39	1.089136
C17	H38	1.090975
C19	C21	1.386960
C19	C20	1.391400
C20	C22	1.385611
C21	C23	1.384551
C21	H41	1.082404
C22	C24	1.386185
C22	H42	1.081427
C23	H43	1.081305
C23	C24	1.387501
C24	H44	1.081791

Solvation input


CPCM Dielectric	-0.03525941Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1506.27518328	Eh
Nuclear Repulsion	2276.88792063	Eh
Electronic Energy	-3783.16310391	Eh
One Electron Energy	-6583.50226587	Eh
Two Electron Energy	2800.33916196	Eh
Potential Energy	-3007.44563630	Eh
Kinetic Energy	1501.17045302	Eh
Virial Ratio	2.00340050
Dispersion correction	-0.023012522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.30592	46.98211	-1.32381
y	11.84739	-9.26024	2.58715
z	-2.57626	3.53604	0.95978
μ [Debye]			7.77931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27518328	Eh
Final Single Point Energy	-1506.29819581
CPCM Dielectric	-0.03525941	Eh
Nuclear Repulsion	2276.88792063	Eh
Dispersion correction	-0.023012522	Eh

Report data

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