SP_prod1-9beckm

Title:	SP_prod1-9beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337866
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C7H7N2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

16
SP_prod1-9beckm
C	-0.000998	-0.000693	1.347015
N	-0.000275	-0.000681	2.495828
C	0.002320	-0.002116	3.925184
H	0.232575	-1.010603	4.271392
H	-0.987214	0.303844	4.267704
H	0.758023	0.706083	4.267572
C	-0.000860	-0.000339	-0.076371
C	1.217189	-0.000184	-0.767515
C	-1.218306	-0.000139	-0.768527
C	1.148920	0.000388	-2.158092
H	2.171375	-0.000532	-0.253655
C	-1.148832	0.000440	-2.159037
H	-2.172947	-0.000453	-0.255535
H	2.059655	0.000566	-2.748823
H	-2.059060	0.000634	-2.750549
N	0.000329	0.000728	-2.836418

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	N2	1.148813
C1	C7	1.423386
N2	C3	1.429359
C3	H4	1.090836
C3	H6	1.090808
C3	H5	1.090921
C7	C9	1.400448
C7	C8	1.400473
C8	C10	1.392252
C8	H11	1.083754
C9	C12	1.392245
C9	H13	1.083744
C10	N16	1.333937
C10	H14	1.085542
C12	N16	1.333948
C12	H15	1.085542

Total SCF energy

	Value	Units
Total Energy	-380.18511271257745	Eh
Nuclear Repulsion	379.93812807934410	Eh
Electronic Energy	-760.12324775849959	Eh
One Electron Energy	-1253.26402599115181	Eh
Two Electron Energy	493.14077823265222	Eh
Potential Energy	-758.51248181859830	Eh
Kinetic Energy	378.32736910602085	Eh
Virial Ratio	2.00491041293403
Dispersion correction	-0.003468699	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-380.18511271	Eh
Final Single Point Energy	-380.18858141
Nuclear Repulsion	379.93812808	Eh
Dispersion correction	-0.003468699	Eh

Report data

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