fentrazamide_CONF27_octanol

Title:	fentrazamide_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367723
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_CONF27_octanol
Cl	3.636964	-1.610982	1.420853
O	-0.823803	-1.819021	-2.381232
O	1.362087	0.187730	-2.220844
N	-2.479028	-0.937021	-1.104679
N	-0.200506	-0.540849	-0.624900
N	1.649734	0.190471	0.091704
N	-0.184826	-0.629892	0.720920
N	0.902376	-0.190917	1.140026
C	-2.952680	-0.007087	-0.068228
C	-4.023754	0.945396	-0.599412
C	-3.446752	-0.753793	1.169708
C	-4.447084	1.923057	0.494078
C	-3.880971	0.224951	2.255551
C	-4.936303	1.195005	1.740364
C	-3.476024	-1.710449	-1.850694
C	-1.207119	-1.151972	-1.443332
C	-3.793760	-1.164136	-3.232201
C	0.992102	-0.032192	-1.094932
C	2.941990	0.726184	0.245187
C	3.949960	-0.012767	0.857932
C	3.213960	1.994541	-0.245611
C	5.216330	0.529131	1.006605
C	4.486469	2.526247	-0.121443
C	5.481202	1.796810	0.512013
H	-2.111299	0.620824	0.224243
H	-4.903906	0.389605	-0.935724
H	-3.638075	1.491542	-1.463201
H	-2.658369	-1.409548	1.542760
H	-4.293703	-1.394027	0.901908
H	-5.226349	2.583603	0.107556
H	-3.599751	2.565519	0.756556
H	-3.008357	0.786537	2.606223
H	-4.258418	-0.328702	3.118081
H	-5.200848	1.915421	2.518078
H	-5.852559	0.643346	1.503926
H	-3.132473	-2.742555	-1.927995
H	-4.381794	-1.739659	-1.247830
H	-4.189826	-0.150109	-3.190072
H	-2.920263	-1.161338	-3.882346
H	-4.550267	-1.795099	-3.700839
H	2.424555	2.564924	-0.716589
H	5.994513	-0.041612	1.494247
H	4.695473	3.513244	-0.510051
H	6.474472	2.210773	0.622420

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	1.723119
O2	C16	1.213071
O3	C18	1.205376
N4	C16	1.333657
N4	C15	1.465855
N4	C9	1.470835
N5	N7	1.348854
N5	C18	1.379121
N5	C16	1.434075
N6	C19	1.407292
N6	C18	1.374832
N6	N8	1.342751
N7	N8	1.245133
C9	C11	1.527797
C9	C10	1.528588
C9	H25	1.089832
C10	C12	1.526679
C10	H27	1.092316
C10	H26	1.093927
C11	H28	1.091206
C11	C13	1.524972
C11	H29	1.094962
C12	H31	1.095274
C12	H30	1.092234
C12	C14	1.524016
C13	C14	1.523203
C13	H32	1.095356
C13	H33	1.092225
C14	H34	1.092622
C14	H35	1.095334
C15	H37	1.088447
C15	C17	1.519202
C15	H36	1.090525
C17	H39	1.088895
C17	H38	1.089447
C17	H40	1.090889
C19	C21	1.386932
C19	C20	1.391944
C20	C22	1.385442
C21	C23	1.384705
C21	H41	1.081812
C22	C24	1.386286
C22	H42	1.081254
C23	H43	1.081139
C23	C24	1.386665
C24	H44	1.081730

Solvation input


CPCM Dielectric	-0.03454430Eh
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	-1506.27492199	Eh
Nuclear Repulsion	2267.12127925	Eh
Electronic Energy	-3773.39620123	Eh
One Electron Energy	-6563.79659868	Eh
Two Electron Energy	2790.40039745	Eh
Potential Energy	-3007.44520837	Eh
Kinetic Energy	1501.17028639	Eh
Virial Ratio	2.00340044
Dispersion correction	-0.022782035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.36252	46.22824	-1.13428
y	11.10798	-9.25447	1.85351
z	-2.67765	4.23511	1.55746
μ [Debye]			6.79558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27492199	Eh
Final Single Point Energy	-1506.29770402
CPCM Dielectric	-0.0345443	Eh
Nuclear Repulsion	2267.12127925	Eh
Dispersion correction	-0.022782035	Eh

Report data

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