C_13_P_1_13_O_P_1_13_O_opt_orca

Title:	C_13_P_1_13_O_P_1_13_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486833
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6N2O
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

11
C_13_P_1_13_O_P_1_13_O_opt_orca
N	1.982600	0.136043	0.033075
C	0.717989	-0.116562	-0.458835
N	-0.277877	0.064691	0.464467
C	-1.656875	-0.001096	0.047041
O	0.509372	-0.454846	-1.602498
H	2.724738	-0.163286	-0.575763
H	2.159731	-0.037311	1.007748
H	-0.076058	0.666048	1.244509
H	-2.290905	0.016680	0.931495
H	-1.949532	0.822472	-0.609095
H	-1.842983	-0.932534	-0.482244

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.380227
N1	H7	1.005691
N1	H6	1.005510
C2	O5	1.210753
C2	N3	1.370069
N3	H8	1.005399
N3	C4	1.442293
C4	H9	1.088379
C4	H11	1.087362
C4	H10	1.092898

Total SCF energy

	Value	Units
Total Energy	-264.02617984	Eh
Nuclear Repulsion	183.42449603	Eh
Electronic Energy	-447.45067588	Eh
One Electron Energy	-722.50211723	Eh
Two Electron Energy	275.05144135	Eh
Potential Energy	-526.21328762	Eh
Kinetic Energy	262.18710777	Eh
Virial Ratio	2.00701435

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.66508	2.87689	0.21181
y	0.76354	-0.49141	0.27213
z	3.08782	-1.60660	1.48122
μ [Debye]			3.86566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-264.02617984	Eh
Dispersion correction	-0.00403002	Eh
Final Single Point Energy	-264.00891864	Eh
Nuclear Repulsion	183.42449603	Eh

Report data

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