fentrazamide_CONF18_gas

Title:	fentrazamide_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367746
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_CONF18_gas
Cl	4.254401	-1.253784	-0.115351
O	-1.130491	-3.053144	-0.988084
O	0.234309	0.573180	-1.507962
N	-2.472244	-1.236656	-0.763391
N	-0.230885	-1.190279	-0.034921
N	1.531935	-0.083302	0.321208
N	0.421258	-1.737025	1.012290
N	1.448919	-1.071509	1.236860
C	-2.747883	0.077563	-0.183800
C	-3.012923	1.147600	-1.242719
C	-3.884290	0.034491	0.838615
C	-3.175243	2.513477	-0.582593
C	-4.049624	1.400912	1.499118
C	-4.279787	2.500364	0.468133
C	-3.546125	-1.930028	-1.471673
C	-1.320532	-1.918239	-0.640198
C	-4.243144	-3.014173	-0.662700
C	0.473784	-0.129003	-0.560529
C	2.593363	0.836987	0.299976
C	3.905607	0.410876	0.117781
C	2.320390	2.189864	0.435908
C	4.937194	1.336554	0.106944
C	3.347576	3.115901	0.402562
C	4.656080	2.685034	0.247116
H	-1.857096	0.380390	0.366668
H	-3.927899	0.911922	-1.796769
H	-2.194252	1.162124	-1.960903
H	-3.679156	-0.729703	1.592016
H	-4.823776	-0.243812	0.349512
H	-3.381608	3.268838	-1.343305
H	-2.226637	2.802013	-0.116626
H	-3.151020	1.630140	2.082250
H	-4.875182	1.368453	2.212977
H	-4.347053	3.472171	0.962128
H	-5.244461	2.337762	-0.024145
H	-4.268610	-1.177098	-1.783973
H	-3.135991	-2.360859	-2.385490
H	-5.029573	-3.466721	-1.267584
H	-3.550877	-3.802010	-0.375738
H	-4.707500	-2.615862	0.238423
H	1.296327	2.510886	0.567777
H	5.954754	0.997316	-0.024873
H	3.126993	4.168827	0.504661
H	5.466737	3.400675	0.229145

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	1.716712
O2	C16	1.202144
O3	C18	1.203345
N4	C9	1.462557
N4	C15	1.461386
N4	C16	1.343939
N5	C18	1.378089
N5	C16	1.443474
N5	N7	1.349397
N6	N8	1.349764
N6	C18	1.378126
N6	C19	1.404995
N7	N8	1.244761
C9	C10	1.528573
C9	C11	1.529251
C9	H25	1.090055
C10	C12	1.525691
C10	H26	1.095307
C10	H27	1.089138
C11	H28	1.092559
C11	H29	1.095129
C11	C13	1.526665
C12	H31	1.095551
C12	C14	1.524537
C12	H30	1.091714
C13	C14	1.524697
C13	H32	1.095481
C13	H33	1.091876
C14	H34	1.092229
C14	H35	1.095159
C15	C17	1.521724
C15	H37	1.090361
C15	H36	1.089229
C17	H40	1.089174
C17	H39	1.087321
C17	H38	1.090484
C19	C21	1.386819
C19	C20	1.391672
C20	C22	1.386062
C21	H41	1.081272
C21	C23	1.383390
C22	H42	1.080688
C22	C24	1.384584
C23	H43	1.080618
C23	C24	1.386359
C24	H44	1.081494

Total SCF energy

	Value	Units
Total Energy	-1506.24802235	Eh
Nuclear Repulsion	2293.19497608	Eh
Electronic Energy	-3799.44299842	Eh
One Electron Energy	-6615.45414322	Eh
Two Electron Energy	2816.01114479	Eh
Potential Energy	-3007.46283250	Eh
Kinetic Energy	1501.21481016	Eh
Virial Ratio	2.00335276
Dispersion correction	-0.023907187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.76962	47.05494	-0.71468
y	15.22939	-13.24077	1.98863
z	-0.10836	0.50206	0.39370
μ [Debye]			5.46363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.24802235	Eh
Final Single Point Energy	-1506.27192953
Nuclear Repulsion	2293.19497608	Eh
Dispersion correction	-0.023907187	Eh

Report data

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