fentrazamide_CONF19_octanol

Title:	fentrazamide_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367728
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_CONF19_octanol
Cl	3.031093	1.832536	1.864755
O	-1.715578	-0.958463	2.011280
O	0.610078	1.173798	-0.412207
N	-2.172049	-0.521482	-0.187389
N	0.014639	-0.883067	0.547420
N	2.074731	-0.504887	0.280062
N	0.715227	-1.920829	1.042585
N	1.929776	-1.707254	0.862409
C	-3.577266	-0.177291	0.073412
C	-3.918259	1.203997	-0.482624
C	-4.544835	-1.242011	-0.436230
C	-5.358776	1.573245	-0.141737
C	-5.982269	-0.860666	-0.095833
C	-6.338784	0.517756	-0.638948
C	-1.761102	-0.752267	-1.577663
C	-1.389760	-0.793334	0.856631
C	-1.553251	-2.216344	-1.920919
C	0.857297	0.092704	0.066134
C	3.340701	-0.007264	-0.087001
C	3.883806	1.094070	0.565967
C	4.043810	-0.628048	-1.107553
C	5.122977	1.584408	0.185786
C	5.290585	-0.151911	-1.475603
C	5.821463	0.957761	-0.834228
H	-3.686040	-0.127135	1.157213
H	-3.793819	1.222764	-1.569780
H	-3.227759	1.943801	-0.070756
H	-4.295686	-2.209933	0.005213
H	-4.452887	-1.351011	-1.521628
H	-5.597102	2.548381	-0.572191
H	-5.459269	1.681191	0.943339
H	-6.112062	-0.868774	0.991380
H	-6.664054	-1.615480	-0.493967
H	-7.358401	0.784290	-0.350613
H	-6.321754	0.493212	-1.733822
H	-2.551185	-0.347740	-2.206172
H	-0.878977	-0.165034	-1.824974
H	-0.731827	-2.666288	-1.363069
H	-2.451257	-2.805293	-1.734419
H	-1.312456	-2.303955	-2.981540
H	3.608132	-1.483195	-1.607138
H	5.543097	2.444982	0.688250
H	5.840269	-0.640551	-2.267555
H	6.790804	1.341481	-1.123286

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	1.720262
O2	C16	1.211049
O3	C18	1.207763
N4	C9	1.470075
N4	C15	1.467992
N4	C16	1.332613
N5	N7	1.346463
N5	C16	1.440833
N5	C18	1.376168
N6	N8	1.343810
N6	C18	1.372962
N6	C19	1.408916
N7	N8	1.246277
C9	H25	1.090400
C9	C10	1.527550
C9	C11	1.526287
C10	H26	1.094416
C10	C12	1.525660
C10	H27	1.092582
C11	H28	1.092621
C11	C13	1.525618
C11	H29	1.094726
C12	H31	1.095053
C12	H30	1.092236
C12	C14	1.523710
C13	H32	1.094963
C13	H33	1.092285
C13	C14	1.523852
C14	H34	1.092610
C14	H35	1.095281
C15	C17	1.518074
C15	H36	1.087611
C15	H37	1.088186
C17	H40	1.091135
C17	H38	1.090130
C17	H39	1.089981
C19	C20	1.390779
C19	C21	1.386096
C20	C22	1.385826
C21	H41	1.081978
C21	C23	1.384419
C22	H42	1.081461
C22	C24	1.386001
C23	C24	1.387287
C23	H43	1.080791
C24	H44	1.081858

Solvation input


CPCM Dielectric	-0.03251593Eh
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	-1506.27444158	Eh
Nuclear Repulsion	2261.87150951	Eh
Electronic Energy	-3768.14595110	Eh
One Electron Energy	-6553.38548187	Eh
Two Electron Energy	2785.23953077	Eh
Potential Energy	-3007.44703669	Eh
Kinetic Energy	1501.17259511	Eh
Virial Ratio	2.00339857
Dispersion correction	-0.023297451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.98599	45.38998	0.40399
y	-5.80829	5.72230	-0.08598
z	-20.25378	17.42114	-2.83264
μ [Debye]			7.27614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27444158	Eh
Final Single Point Energy	-1506.29773903
CPCM Dielectric	-0.03251593	Eh
Nuclear Repulsion	2261.87150951	Eh
Dispersion correction	-0.023297451	Eh

Report data

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