SP_prod0-8beckm

Title:	SP_prod0-8beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337877
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C7H6N
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

14
SP_prod0-8beckm
C	-0.000087	-0.000217	1.930040
N	-0.000216	-0.000271	3.082570
C	0.000081	-0.000113	0.525855
C	1.234285	-0.000057	-0.156785
C	-1.233942	-0.000063	-0.157110
C	1.218230	0.000054	-1.541041
H	2.170755	-0.000098	0.390142
C	-1.217520	0.000048	-1.541362
H	-2.170554	-0.000108	0.389573
C	0.000445	0.000107	-2.226137
H	2.153417	0.000101	-2.088775
H	-2.152564	0.000090	-2.089340
H	0.000589	0.000198	-3.311141
H	-0.000329	-0.000435	4.088168

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C3	1.404185
C1	N2	1.152530
N2	H14	1.005598
C3	C4	1.410410
C3	C5	1.410409
C4	H7	1.084484
C4	C6	1.384349
C5	H9	1.084483
C5	C8	1.384349
C6	H11	1.083784
C6	C10	1.397268
C8	H12	1.083784
C8	C10	1.397267
C10	H13	1.085004

Total SCF energy

	Value	Units
Total Energy	-324.83184646555566	Eh
Nuclear Repulsion	310.33157240659892	Eh
Electronic Energy	-635.16343355194795	Eh
One Electron Energy	-1041.17296402246257	Eh
Two Electron Energy	406.00953047051456	Eh
Potential Energy	-648.04186654209684	Eh
Kinetic Energy	323.21002007654124	Eh
Virial Ratio	2.00501787162610
Dispersion correction	-0.003163476	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-324.83184647	Eh
Final Single Point Energy	-324.83500994
Nuclear Repulsion	310.33157241	Eh
Dispersion correction	-0.003163476	Eh

Report data

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