fentrazamide_CONF31_gas

Title:	fentrazamide_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367741
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_CONF31_gas
Cl	1.194246	2.317778	-0.730061
O	-1.081792	-3.339550	1.082429
O	0.798326	-0.847989	-1.315061
N	-2.129896	-1.726532	-0.140195
N	-0.028868	-1.336209	0.823944
N	1.767551	-0.232129	0.721509
N	0.435349	-1.149579	2.074328
N	1.485390	-0.481295	2.017339
C	-2.303966	-0.279170	-0.335370
C	-3.197153	0.055384	-1.525510
C	-2.801874	0.430565	0.925730
C	-3.211510	1.565855	-1.750233
C	-2.830541	1.940532	0.708237
C	-3.674816	2.313184	-0.504978
C	-3.197779	-2.660185	-0.481576
C	-1.134045	-2.236559	0.608212
C	-4.306613	-2.753667	0.554801
C	0.836103	-0.811086	-0.115278
C	2.898552	0.506100	0.340017
C	2.757291	1.696966	-0.365150
C	4.164579	0.050314	0.676087
C	3.879706	2.412120	-0.751352
C	5.285175	0.775289	0.311747
C	5.139836	1.949749	-0.410980
H	-1.333486	0.142352	-0.594874
H	-4.223560	-0.284179	-1.351735
H	-2.830668	-0.451993	-2.420633
H	-2.160043	0.189030	1.776459
H	-3.803857	0.073687	1.181944
H	-3.857397	1.802373	-2.598100
H	-2.205813	1.898819	-2.026975
H	-1.806049	2.300910	0.565829
H	-3.208041	2.437539	1.603892
H	-3.637266	3.391202	-0.676041
H	-4.723634	2.068714	-0.305541
H	-3.604849	-2.373524	-1.449311
H	-2.746085	-3.640642	-0.619935
H	-3.908686	-3.023009	1.531874
H	-4.857618	-1.818476	0.652659
H	-5.020320	-3.524117	0.261767
H	4.258435	-0.874850	1.228463
H	3.761615	3.332627	-1.305255
H	6.268980	0.417010	0.580451
H	6.011179	2.516515	-0.709282

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	1.720952
O2	C16	1.201749
O3	C18	1.200945
N4	C16	1.346091
N4	C15	1.458980
N4	C9	1.470799
N5	N7	1.346770
N5	C18	1.380604
N5	C16	1.441730
N6	C18	1.379492
N6	N8	1.349398
N6	C19	1.403453
N7	N8	1.245968
C9	C10	1.525170
C9	C11	1.530362
C9	H25	1.089429
C10	H27	1.092240
C10	H26	1.094994
C10	C12	1.527164
C11	H29	1.094065
C11	H28	1.092715
C11	C13	1.525820
C12	H31	1.094933
C12	C14	1.524406
C12	H30	1.091783
C13	H33	1.091659
C13	C14	1.524323
C13	H32	1.095325
C14	H35	1.095244
C14	H34	1.092152
C15	C17	1.520634
C15	H36	1.088298
C15	H37	1.088332
C17	H38	1.088835
C17	H39	1.089846
C17	H40	1.090339
C19	C20	1.391178
C19	C21	1.386906
C20	C22	1.385790
C21	H41	1.081599
C21	C23	1.383498
C22	C24	1.384763
C22	H42	1.080781
C23	H43	1.080943
C23	C24	1.386656
C24	H44	1.081409

Total SCF energy

	Value	Units
Total Energy	-1506.24730082	Eh
Nuclear Repulsion	2350.79754828	Eh
Electronic Energy	-3857.04484911	Eh
One Electron Energy	-6730.64384055	Eh
Two Electron Energy	2873.59899144	Eh
Potential Energy	-3007.45975802	Eh
Kinetic Energy	1501.21245720	Eh
Virial Ratio	2.00335385
Dispersion correction	-0.025473699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.39418	33.44297	0.04879
y	0.58138	0.77242	1.35380
z	-4.24144	3.63831	-0.60313
μ [Debye]			3.76917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.24730082	Eh
Final Single Point Energy	-1506.27277452
Nuclear Repulsion	2350.79754828	Eh
Dispersion correction	-0.025473699	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License