C_27_R_1_27_R_1_27_opt_orca

Title:	C_27_R_1_27_R_1_27_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487016
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C5H6N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
C_27_R_1_27_R_1_27_opt_orca
N	2.658819	-0.189336	-0.403281
C	1.439542	-0.101319	-0.219900
N	0.228460	-0.015058	-0.037132
C	-0.765536	-1.057290	-0.355688
C	-1.937588	-0.545791	0.005970
C	-1.757834	0.808676	0.557010
C	-0.473082	1.147645	0.541704
H	3.100344	0.116451	-1.287930
H	3.291834	-0.576039	0.318412
H	-0.440428	-1.990529	-0.789426
H	-2.884416	-1.060235	-0.094152
H	-2.552059	1.445355	0.924568
H	0.091844	2.017570	0.839845

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	C2	1.236128
N1	H9	1.034934
N1	H8	1.034917
C2	N3	1.227829
N3	C4	1.475044
N3	C7	1.476174
C4	H10	1.079240
C4	C5	1.328960
C5	C6	1.473274
C5	H11	1.082202
C6	H12	1.082244
C6	C7	1.328805
C7	H13	1.079259

Total SCF energy

	Value	Units
Total Energy	-302.12882535	Eh
Nuclear Repulsion	270.97679934	Eh
Electronic Energy	-573.10562468	Eh
One Electron Energy	-923.17651498	Eh
Two Electron Energy	350.07089030	Eh
Potential Energy	-602.10664084	Eh
Kinetic Energy	299.97781549	Eh
Virial Ratio	2.00717056

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.64052	2.26199	2.90251
y	-0.05252	-0.15772	-0.21023
z	-0.09142	-0.34737	-0.43879
μ [Debye]			7.48053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-302.12882535	Eh
Dispersion correction	-0.00613317	Eh
Final Single Point Energy	-302.11767114	Eh
Nuclear Repulsion	270.97679934	Eh

Report data

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