fentrazamide_CONF16_water

Title:	fentrazamide_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367711
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_CONF16_water
Cl	3.038297	-1.061723	-1.758857
O	-1.974844	0.744131	1.737364
O	0.757875	1.198902	-0.904903
N	-2.079151	-0.468863	-0.196510
N	-0.040573	-0.082868	0.880547
N	2.046183	0.181145	0.760490
N	0.526690	-0.659581	1.953551
N	1.764364	-0.519760	1.872709
C	-3.539891	-0.324696	-0.360043
C	-4.359187	-0.933142	0.778609
C	-3.966208	1.110847	-0.661578
C	-5.844381	-0.882906	0.430353
C	-5.456338	1.152422	-0.991288
C	-6.293892	0.541032	0.125527
C	-1.434083	-1.461204	-1.063788
C	-1.474917	0.096935	0.841346
C	-1.598702	-2.876814	-0.545502
C	0.899682	0.528168	0.092892
C	3.365387	0.526063	0.408173
C	3.929639	0.025465	-0.761105
C	4.102837	1.362308	1.232762
C	5.221403	0.377107	-1.115883
C	5.401881	1.697781	0.890768
C	5.953949	1.211545	-0.285686
H	-3.764199	-0.911592	-1.254308
H	-4.195202	-0.387924	1.709030
H	-4.045747	-1.965282	0.949836
H	-3.386777	1.498674	-1.502014
H	-3.769771	1.759827	0.194264
H	-6.426335	-1.298275	1.255758
H	-6.037984	-1.519982	-0.438984
H	-5.638083	0.604732	-1.921977
H	-5.760144	2.185018	-1.175357
H	-7.351548	0.553008	-0.147436
H	-6.196406	1.152580	1.028617
H	-1.883165	-1.357974	-2.050175
H	-0.381114	-1.235352	-1.199349
H	-1.092991	-3.571646	-1.215996
H	-1.159811	-2.985384	0.446792
H	-2.646459	-3.171310	-0.490491
H	3.653656	1.746990	2.138677
H	5.656002	-0.006758	-2.028370
H	5.976890	2.345078	1.537948
H	6.964323	1.478550	-0.563679

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	1.723942
O2	C16	1.213111
O3	C18	1.210615
N4	C16	1.327543
N4	C9	1.476919
N4	C15	1.467319
N5	C16	1.446101
N5	N7	1.343772
N5	C18	1.370345
N6	C19	1.408331
N6	C18	1.371341
N6	N8	1.344515
N7	N8	1.248168
C9	C11	1.527564
C9	H25	1.092919
C9	C10	1.529046
C10	H26	1.090796
C10	H27	1.092189
C10	C12	1.526305
C11	C13	1.526737
C11	H28	1.092009
C11	H29	1.091892
C12	H30	1.092014
C12	H31	1.095032
C12	C14	1.524001
C13	H33	1.091986
C13	H32	1.095070
C13	C14	1.523998
C14	H34	1.092377
C14	H35	1.095019
C15	H37	1.085417
C15	H36	1.088710
C15	C17	1.516467
C17	H40	1.089747
C17	H39	1.090440
C17	H38	1.089999
C19	C21	1.386753
C19	C20	1.391470
C20	C22	1.384982
C21	C23	1.384564
C21	H41	1.081862
C22	C24	1.386412
C22	H42	1.081139
C23	H43	1.080958
C23	C24	1.387533
C24	H44	1.081401

Solvation input


CPCM Dielectric	-0.03873927Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1506.26511831	Eh
Nuclear Repulsion	2272.17957530	Eh
Electronic Energy	-3778.44469362	Eh
One Electron Energy	-6574.19260457	Eh
Two Electron Energy	2795.74791096	Eh
Potential Energy	-3007.42921925	Eh
Kinetic Energy	1501.16410094	Eh
Virial Ratio	2.00339804
Dispersion correction	-0.023685201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.81937	44.57980	0.76043
y	-2.94966	1.93828	-1.01138
z	-2.44260	1.13739	-1.30521
μ [Debye]			4.62071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.26511831	Eh
Final Single Point Energy	-1506.28880351
CPCM Dielectric	-0.03873927	Eh
Nuclear Repulsion	2272.1795753	Eh
Dispersion correction	-0.023685201	Eh

Report data

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