fentrazamide_CONF29_water

Title:	fentrazamide_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367702
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_CONF29_water
Cl	3.306157	0.554560	2.383562
O	-1.530329	0.748146	1.409964
O	1.077473	1.777168	0.252484
N	-2.350645	-0.420368	-0.377856
N	-0.054972	-0.265208	0.028819
N	2.044813	-0.301154	-0.174369
N	0.333693	-1.530654	-0.219680
N	1.574407	-1.549176	-0.340981
C	-3.742817	-0.281902	0.077105
C	-4.481376	0.838032	-0.651370
C	-4.503954	-1.602656	-0.013845
C	-5.891182	0.995675	-0.089672
C	-5.911803	-1.434322	0.551427
C	-6.666950	-0.314399	-0.154372
C	-2.109681	-0.774877	-1.783975
C	-1.395481	0.074607	0.408365
C	-1.650878	0.391307	-2.642323
C	1.026931	0.582653	0.077066
C	3.419393	-0.004964	-0.259991
C	4.115265	0.419256	0.867980
C	4.077543	-0.143595	-1.472322
C	5.465793	0.714406	0.780890
C	5.431554	0.133667	-1.557437
C	6.119335	0.567447	-0.433142
H	-3.695100	-0.016598	1.133774
H	-4.542165	0.612307	-1.720824
H	-3.925572	1.773329	-0.551086
H	-3.967983	-2.378903	0.536154
H	-4.578210	-1.937817	-1.052555
H	-6.418963	1.779433	-0.636881
H	-5.830136	1.330080	0.951196
H	-5.848756	-1.212672	1.621737
H	-6.455299	-2.376998	0.460920
H	-7.656820	-0.188574	0.290005
H	-6.827631	-0.589839	-1.202051
H	-1.411812	-1.607133	-1.852875
H	-3.050379	-1.154191	-2.174502
H	-0.681906	0.787905	-2.339142
H	-1.553371	0.055465	-3.674861
H	-2.370637	1.208891	-2.623387
H	3.523980	-0.469375	-2.343013
H	6.005168	1.047693	1.656722
H	5.944611	0.020417	-2.502088
H	7.175073	0.793272	-0.495059

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	1.723355
O2	C16	1.214512
O3	C18	1.208384
N4	C9	1.471158
N4	C15	1.470004
N4	C16	1.332472
N5	N7	1.346910
N5	C16	1.434048
N5	C18	1.375395
N6	C19	1.408733
N6	N8	1.344098
N6	C18	1.371283
N7	N8	1.246767
C9	H25	1.090510
C9	C10	1.526564
C9	C11	1.527086
C10	H27	1.092591
C10	H26	1.094705
C10	C12	1.525749
C11	H28	1.091936
C11	C13	1.526403
C11	H29	1.093968
C12	H31	1.094970
C12	H30	1.091910
C12	C14	1.523908
C13	C14	1.524017
C13	H32	1.094837
C13	H33	1.091887
C14	H35	1.095133
C14	H34	1.092312
C15	H37	1.086878
C15	C17	1.518962
C15	H36	1.088310
C17	H39	1.090152
C17	H40	1.089429
C17	H38	1.090007
C19	C21	1.386408
C19	C20	1.391589
C20	C22	1.385144
C21	C23	1.384725
C21	H41	1.081974
C22	H42	1.081243
C22	C24	1.386574
C23	C24	1.387533
C23	H43	1.080934
C24	H44	1.081394

Solvation input


CPCM Dielectric	-0.04370133Eh
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	-1506.26608736	Eh
Nuclear Repulsion	2251.49281752	Eh
Electronic Energy	-3757.75890488	Eh
One Electron Energy	-6532.97060624	Eh
Two Electron Energy	2775.21170136	Eh
Potential Energy	-3007.43845849	Eh
Kinetic Energy	1501.17237114	Eh
Virial Ratio	2.00339316
Dispersion correction	-0.023026953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.97994	48.01659	0.03665
y	-3.22086	1.79856	-1.42230
z	-18.85965	16.07392	-2.78573
μ [Debye]			7.95081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.26608736	Eh
Final Single Point Energy	-1506.28911431
CPCM Dielectric	-0.04370133	Eh
Nuclear Repulsion	2251.49281752	Eh
Dispersion correction	-0.023026953	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License