C_30_R_1_30_R_1_30_opt_orca

Title:	C_30_R_1_30_R_1_30_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487064
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H8N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

16
C_30_R_1_30_R_1_30_opt_orca
N	3.070475	-0.209719	0.373030
C	1.971422	0.080075	-0.140705
N	0.689301	0.013275	-0.023089
C	0.000230	-1.052850	-0.635957
C	-1.342775	-1.046151	-0.646916
C	-2.141549	0.030010	-0.054494
C	-1.343596	1.092878	0.562541
C	-0.000585	1.087677	0.574430
H	3.170402	-0.714516	1.265589
H	3.947549	0.053267	-0.090677
H	0.610948	-1.824340	-1.083898
H	-1.844642	-1.888260	-1.109991
H	-2.835798	0.452933	-0.801974
H	-2.844256	-0.390294	0.687203
H	-1.846152	1.924105	1.044165
H	0.609527	1.870108	1.003832

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	H9	1.030275
N1	H10	1.026375
N1	C2	1.247326
C2	N3	1.289236
N3	C4	1.409627
N3	C8	1.409720
C4	H11	1.081122
C4	C5	1.343066
C5	C6	1.465308
C5	H12	1.084185
C6	H13	1.104342
C6	H14	1.104793
C6	C7	1.465316
C7	C8	1.343074
C7	H15	1.084188
C8	H16	1.081120

Total SCF energy

	Value	Units
Total Energy	-341.36647485	Eh
Nuclear Repulsion	344.10526413	Eh
Electronic Energy	-685.47173898	Eh
One Electron Energy	-1119.97180215	Eh
Two Electron Energy	434.50006317	Eh
Potential Energy	-679.59882356	Eh
Kinetic Energy	338.23234871	Eh
Virial Ratio	2.00926619

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-2.15092	3.84895	1.69803
y	-0.41863	0.13024	-0.28839
z	0.73967	-0.22825	0.51142
μ [Debye]			4.56677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-341.36647485	Eh
Dispersion correction	-0.0083612	Eh
Final Single Point Energy	-341.38702943	Eh
Nuclear Repulsion	344.10526413	Eh

Report data

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