fentrazamide_CONF1_octanol

Title:	fentrazamide_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367733
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_octanol
Cl	3.631513	-1.730718	-1.072858
O	-1.884884	-0.160549	2.212840
O	0.449238	1.610765	-0.450292
N	-2.299640	-0.156188	-0.034909
N	-0.118179	-0.292139	0.796821
N	1.938763	0.116697	0.546475
N	0.595212	-1.197910	1.494716
N	1.807677	-0.968143	1.329084
C	-3.731024	0.127313	0.140525
C	-4.131272	1.420231	-0.567352
C	-4.615543	-1.042046	-0.285211
C	-5.600355	1.735379	-0.300296
C	-6.082612	-0.716776	-0.018380
C	-6.504095	0.576862	-0.705453
C	-1.823333	-0.540718	-1.367696
C	-1.534004	-0.196570	1.054416
C	-1.508696	-2.019506	-1.506000
C	0.712214	0.625111	0.196916
C	3.196616	0.629166	0.178391
C	4.077745	-0.143050	-0.572754
C	3.543152	1.921230	0.543597
C	5.313949	0.367597	-0.932441
C	4.769185	2.441025	0.163344
C	5.653232	1.660896	-0.566393
H	-3.886230	0.279352	1.208870
H	-3.973589	1.331490	-1.646989
H	-3.497334	2.239147	-0.219150
H	-4.323790	-1.944406	0.257498
H	-4.485014	-1.252200	-1.351650
H	-5.883498	2.644928	-0.834778
H	-5.737032	1.947872	0.765356
H	-6.242431	-0.625197	1.061111
H	-6.707767	-1.547411	-0.353516
H	-7.544402	0.808854	-0.464609
H	-6.458855	0.443172	-1.791677
H	-2.611641	-0.275136	-2.068706
H	-0.970716	0.066888	-1.664110
H	-1.196195	-2.224322	-2.530825
H	-0.698804	-2.340407	-0.850622
H	-2.380050	-2.638476	-1.293318
H	2.854642	2.512534	1.132333
H	6.002667	-0.236975	-1.506158
H	5.034504	3.450257	0.446132
H	6.616646	2.057239	-0.857629

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	1.723345
O2	C16	1.210934
O3	C18	1.208118
N4	C16	1.332088
N4	C9	1.469697
N4	C15	1.466647
N5	C16	1.442238
N5	N7	1.347741
N5	C18	1.375059
N6	C19	1.407233
N6	C18	1.372989
N6	N8	1.344075
N7	N8	1.245110
C9	H25	1.090214
C9	C10	1.527392
C9	C11	1.526770
C10	H26	1.094694
C10	C12	1.526054
C10	H27	1.092587
C11	H28	1.092660
C11	C13	1.526201
C11	H29	1.094758
C12	H31	1.095193
C12	H30	1.092300
C12	C14	1.524159
C13	H32	1.095093
C13	H33	1.092286
C13	C14	1.524210
C14	H34	1.092733
C14	H35	1.095355
C15	H36	1.087832
C15	H37	1.088119
C15	C17	1.518202
C17	H39	1.090148
C17	H38	1.090813
C17	H40	1.089778
C19	C21	1.386684
C19	C20	1.391734
C20	C22	1.385040
C21	H41	1.081802
C21	C23	1.384896
C22	C24	1.386263
C22	H42	1.081199
C23	C24	1.386599
C23	H43	1.081163
C24	H44	1.081699

Solvation input


CPCM Dielectric	-0.03062133Eh
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	-1506.27458996	Eh
Nuclear Repulsion	2257.71202089	Eh
Electronic Energy	-3763.98661086	Eh
One Electron Energy	-6544.83573115	Eh
Two Electron Energy	2780.84912030	Eh
Potential Energy	-3007.44860391	Eh
Kinetic Energy	1501.17401395	Eh
Virial Ratio	2.00339772
Dispersion correction	-0.023292826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.47485	47.70605	0.23121
y	6.04690	-5.46405	0.58285
z	-9.33727	7.35235	-1.98492
μ [Debye]			5.29101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27458996	Eh
Final Single Point Energy	-1506.29788279
CPCM Dielectric	-0.03062133	Eh
Nuclear Repulsion	2257.71202089	Eh
Dispersion correction	-0.023292826	Eh

Report data

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