Se_14_P_1_14_O_P_1_14_O_opt_orca

Title:	Se_14_P_1_14_O_P_1_14_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487829
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8N2OSe
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Se_14_P_1_14_O_P_1_14_O_opt_orca
C	1.793432	-0.243845	-0.758187
N	1.046724	0.972474	-0.466426
Se	0.258426	1.043527	1.182594
N	-1.030319	-0.178134	0.684525
C	-2.128059	0.325680	-0.119082
O	1.131692	0.175713	2.219512
H	2.664014	-0.397330	-0.116352
H	2.123771	-0.204031	-1.795569
H	1.134527	-1.102849	-0.651233
H	1.606130	1.805739	-0.613359
H	-1.339917	-0.674754	1.513148
H	-1.733211	0.774582	-1.029663
H	-2.752091	-0.514448	-0.424202
H	-2.775319	1.060776	0.374393

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	N2	1.456753
C1	H8	1.089436
C1	H9	1.087880
C1	H7	1.092439
N2	H10	1.014325
N2	Se3	1.829133
Se3	N4	1.844286
Se3	O6	1.609625
N4	C5	1.450740
N4	H11	1.014445
C5	H14	1.096736
C5	H12	1.089301
C5	H13	1.090105

Total SCF energy

	Value	Units
Total Energy	-2665.57823234	Eh
Nuclear Repulsion	514.75089572	Eh
Electronic Energy	-3180.32912806	Eh
One Electron Energy	-4727.68455650	Eh
Two Electron Energy	1547.35542844	Eh
Potential Energy	-5327.55409905	Eh
Kinetic Energy	2661.97586670	Eh
Virial Ratio	2.00135327

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04954	2.38670	-0.66284
y	-8.28352	8.82712	0.54360
z	-12.59620	11.71526	-0.88094
μ [Debye]			3.12435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2665.57823234	Eh
Dispersion correction	-0.00660779	Eh
Final Single Point Energy	-2665.55282979	Eh
Nuclear Repulsion	514.75089572	Eh

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