C_19_P_1_19_O_P_1_19_O_opt_orca

Title:	C_19_P_1_19_O_P_1_19_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486905
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H8N2O
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
C_19_P_1_19_O_P_1_19_O_opt_orca
N	2.496922	0.001397	0.182410
C	1.264446	-0.169905	-0.414488
N	0.271209	-0.511252	0.466029
C	-1.107504	-0.557464	0.030459
C	-1.771437	0.806907	-0.083497
O	1.084458	-0.023030	-1.603462
H	3.258644	0.072855	-0.470146
H	2.711516	-0.545293	0.998954
H	0.421361	-0.281866	1.434552
H	-1.138203	-1.067801	-0.930869
H	-1.653512	-1.186965	0.735722
H	-2.812951	0.701703	-0.389784
H	-1.264181	1.421958	-0.825203
H	-1.760769	1.338853	0.869324

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	H7	1.005563
N1	H8	1.005815
N1	C2	1.380083
C2	N3	1.370528
C2	O6	1.211457
N3	H9	1.006579
N3	C4	1.446619
C4	H11	1.091692
C4	H10	1.088824
C4	C5	1.521611
C5	H12	1.090702
C5	H14	1.091306
C5	H13	1.088910

Total SCF energy

	Value	Units
Total Energy	-303.26091150	Eh
Nuclear Repulsion	248.47178271	Eh
Electronic Energy	-551.73269420	Eh
One Electron Energy	-904.43876924	Eh
Two Electron Energy	352.70607504	Eh
Potential Energy	-604.34685790	Eh
Kinetic Energy	301.08594641	Eh
Virial Ratio	2.00722373

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.01527	5.22635	0.21109
y	0.94345	-1.26974	-0.32628
z	3.08829	-1.67659	1.41170
μ [Debye]			3.72174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-303.2609115	Eh
Dispersion correction	-0.00583521	Eh
Final Single Point Energy	-303.24040676	Eh
Nuclear Repulsion	248.47178271	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License