C_14_P_1_14_O_P_1_14_O_opt_orca

Title:	C_14_P_1_14_O_P_1_14_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486845
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_14_P_1_14_O_P_1_14_O_opt_orca
C	-2.430307	-0.093281	0.173205
N	-1.117962	-0.417048	-0.329253
C	-0.010744	0.131719	0.270723
N	1.162146	-0.118571	-0.398697
C	2.418155	0.248491	0.207884
O	-0.064570	0.776099	1.296021
H	-3.159586	-0.742973	-0.307290
H	-2.720463	0.945963	-0.003795
H	-2.474897	-0.272967	1.244446
H	-1.057660	-0.600421	-1.316248
H	1.182378	-0.927930	-0.995414
H	2.391540	1.289480	0.519682
H	3.209744	0.138127	-0.531196
H	2.672227	-0.356587	1.082332

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H9	1.087121
C1	H8	1.093411
C1	N2	1.442061
C1	H7	1.088496
N2	C3	1.373699
N2	H10	1.005694
C3	N4	1.373477
C3	O6	1.212171
N4	H11	1.005755
N4	C5	1.442302
C5	H13	1.088592
C5	H12	1.087007
C5	H14	1.093312

Total SCF energy

	Value	Units
Total Energy	-303.25091510	Eh
Nuclear Repulsion	248.80680510	Eh
Electronic Energy	-552.05772021	Eh
One Electron Energy	-905.02601036	Eh
Two Electron Energy	352.96829015	Eh
Potential Energy	-604.31841296	Eh
Kinetic Energy	301.06749786	Eh
Virial Ratio	2.00725225

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09508	-0.02740	0.06767
y	-1.15538	0.34832	-0.80706
z	-1.81679	0.53482	-1.28198
μ [Debye]			3.85432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-303.2509151	Eh
Dispersion correction	-0.00561619	Eh
Final Single Point Energy	-303.22929839	Eh
Nuclear Repulsion	248.8068051	Eh

Report data

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