fentrazamide_CONF22_water

Title:	fentrazamide_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367707
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_CONF22_water
Cl	4.144490	-1.372983	0.291163
O	-1.247076	-3.147033	-0.149933
O	0.235990	0.237550	-1.488522
N	-2.490503	-1.272032	-0.487435
N	-0.298380	-1.139641	0.330993
N	1.481527	-0.017581	0.470691
N	0.321898	-1.456637	1.482317
N	1.363027	-0.776852	1.574257
C	-2.773887	0.126383	-0.130367
C	-3.220852	0.951738	-1.332989
C	-3.783472	0.205290	1.014626
C	-3.449334	2.402437	-0.918040
C	-4.012426	1.659387	1.415783
C	-4.450822	2.504743	0.226167
C	-3.555488	-2.053334	-1.123901
C	-1.402845	-1.942513	-0.122523
C	-3.263230	-2.363543	-2.580014
C	0.438705	-0.234507	-0.391761
C	2.579957	0.836035	0.250781
C	3.870117	0.322490	0.154326
C	2.359471	2.197066	0.099389
C	4.940585	1.173364	-0.066269
C	3.426364	3.045947	-0.143743
C	4.713315	2.533073	-0.217888
H	-1.854113	0.574443	0.242294
H	-4.150334	0.550294	-1.747907
H	-2.468560	0.898317	-2.121937
H	-3.410088	-0.369493	1.865541
H	-4.735852	-0.243119	0.715920
H	-3.795125	2.976321	-1.780090
H	-2.496544	2.846148	-0.610755
H	-3.085934	2.069360	1.831325
H	-4.756524	1.705562	2.213498
H	-4.572025	3.547083	0.529239
H	-5.432108	2.163265	-0.119565
H	-3.722368	-2.970107	-0.558602
H	-4.476376	-1.480578	-1.048060
H	-3.131321	-1.450256	-3.160083
H	-2.368587	-2.974341	-2.697543
H	-4.099783	-2.915555	-3.008725
H	1.352376	2.585172	0.178580
H	5.943904	0.775349	-0.129972
H	3.251760	4.105838	-0.265811
H	5.551833	3.191825	-0.397505

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	1.722972
O2	C16	1.214860
O3	C18	1.211122
N4	C9	1.470839
N4	C15	1.466191
N4	C16	1.328799
N5	N7	1.345652
N5	C18	1.372929
N5	C16	1.438792
N6	N8	1.344765
N6	C18	1.370532
N6	C19	1.408392
N7	N8	1.246800
C9	C11	1.528560
C9	C10	1.525545
C9	H25	1.088861
C10	H27	1.091438
C10	H26	1.094190
C10	C12	1.526078
C11	H28	1.092633
C11	H29	1.094223
C11	C13	1.525695
C12	C14	1.524026
C12	H31	1.095040
C12	H30	1.091808
C13	C14	1.523812
C13	H32	1.095053
C13	H33	1.091862
C14	H34	1.092252
C14	H35	1.095016
C15	H36	1.089901
C15	C17	1.517204
C15	H37	1.087123
C17	H38	1.089942
C17	H40	1.090106
C17	H39	1.089621
C19	C20	1.391957
C19	C21	1.387061
C20	C22	1.385117
C21	H41	1.082191
C21	C23	1.384909
C22	C24	1.386884
C22	H42	1.081260
C23	C24	1.387364
C23	H43	1.081090
C24	H44	1.081355

Solvation input


CPCM Dielectric	-0.04057036Eh
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	-1506.26700143	Eh
Nuclear Repulsion	2295.54507172	Eh
Electronic Energy	-3801.81207315	Eh
One Electron Energy	-6620.45052962	Eh
Two Electron Energy	2818.63845647	Eh
Potential Energy	-3007.42977363	Eh
Kinetic Energy	1501.16277220	Eh
Virial Ratio	2.00340018
Dispersion correction	-0.023896065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.51466	44.51193	-1.00273
y	16.81241	-13.63287	3.17954
z	-8.58166	8.52773	-0.05393
μ [Debye]			8.47523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.26700143	Eh
Final Single Point Energy	-1506.29089749
CPCM Dielectric	-0.04057036	Eh
Nuclear Repulsion	2295.54507172	Eh
Dispersion correction	-0.023896065	Eh

Report data

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