norflurazon_CONF3_gas

Title:	norflurazon_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358079
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H9ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
norflurazon_CONF3_gas
H	4.281910	1.080760	-1.798837
C	3.254420	0.853803	-1.549647
C	2.927305	0.282276	-0.326834
C	4.011290	0.029153	0.680192
C	1.608249	-0.011350	-0.013907
C	0.608675	0.276825	-0.934149
C	0.929169	0.852105	-2.155610
H	0.148797	1.069943	-2.870935
C	2.250073	1.132045	-2.459734
F	5.145762	-0.373761	0.095693
F	3.669552	-0.906482	1.568707
F	4.305191	1.137954	1.368236
H	2.494915	1.576793	-3.414554
H	1.362246	-0.467322	0.931788
N	-0.755146	-0.035855	-0.665829
C	-1.328574	0.250379	0.591662
C	-2.725266	-0.083564	0.665208
Cl	-3.498123	0.205760	2.170142
C	-3.432028	-0.581237	-0.397246
C	-2.675859	-0.768843	-1.602946
N	-1.422596	-0.508160	-1.705200
O	-0.681027	0.731244	1.492992
H	-3.138815	-1.154933	-2.500770
N	-4.742301	-0.884948	-0.347941
H	-5.214410	-0.704914	0.520782
C	-5.521076	-1.353672	-1.463381
H	-6.543047	-1.507227	-1.127666
H	-5.158095	-2.308587	-1.849653
H	-5.549737	-0.635339	-2.286342

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.081361
C2	C9	1.383615
C2	C3	1.388855
C3	C5	1.387101
C3	C4	1.501065
C4	F10	1.338285
C4	F11	1.334787
C4	F12	1.337618
C5	C6	1.388898
C5	H14	1.078317
C6	C7	1.387671
C6	N15	1.424701
C7	C9	1.384068
C7	H8	1.080798
C9	H13	1.081402
N15	C16	1.411394
N15	N21	1.322442
C16	O22	1.209522
C16	C17	1.437941
C17	Cl18	1.716346
C17	C19	1.369671
C19	N24	1.345915
C19	C20	1.435514
C20	H23	1.081426
C20	N21	1.284165
N24	C26	1.438888
N24	H25	1.004977
C26	H29	1.092744
C26	H27	1.086604
C26	H28	1.092165

Total SCF energy

	Value	Units
Total Energy	-1462.02358678	Eh
Nuclear Repulsion	1670.06399630	Eh
Electronic Energy	-3132.08758307	Eh
One Electron Energy	-5327.25232828	Eh
Two Electron Energy	2195.16474520	Eh
Potential Energy	-2919.65738226	Eh
Kinetic Energy	1457.63379548	Eh
Virial Ratio	2.00301159
Dispersion correction	-0.012018319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.73862	21.26773	-2.47089
y	-3.05729	2.43836	-0.61892
z	-19.19512	17.22225	-1.97287
μ [Debye]			8.18940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1462.02358678	Eh
Final Single Point Energy	-1462.0356051
Nuclear Repulsion	1670.0639963	Eh
Dispersion correction	-0.012018319	Eh

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