C_15_R_1_15_R_1_15_opt_orca

Title:	C_15_R_1_15_R_1_15_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486860
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H10N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

16
C_15_R_1_15_R_1_15_opt_orca
C	2.670321	-0.097269	-0.120620
N	1.500337	-0.252157	0.819546
C	0.308299	-0.110456	0.534107
N	-0.871754	0.033811	0.233525
C	-1.555263	1.374726	0.348183
C	-1.707141	-1.125608	-0.252538
H	3.298375	0.690348	0.291689
H	2.311684	0.159117	-1.112143
H	3.197160	-1.049790	-0.121580
H	1.729032	-0.501205	1.794849
H	-2.380172	1.244690	1.046881
H	-1.924010	1.621953	-0.646013
H	-0.859172	2.128929	0.704314
H	-1.111835	-2.033258	-0.297772
H	-2.076560	-0.850874	-1.239143
H	-2.529201	-1.232959	0.453215

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	H7	1.088481
C1	H8	1.085114
C1	N2	1.508895
C1	H9	1.088511
N2	C3	1.233900
N2	H10	1.032251
C3	N4	1.226249
N4	C5	1.509432
N4	C6	1.509431
C5	H13	1.086367
C5	H11	1.088836
C5	H12	1.088816
C6	H16	1.088758
C6	H14	1.086399
C6	H15	1.088733

Total SCF energy

	Value	Units
Total Energy	-266.60112048	Eh
Nuclear Repulsion	240.98828201	Eh
Electronic Energy	-507.58940249	Eh
One Electron Energy	-816.18604610	Eh
Two Electron Energy	308.59664361	Eh
Potential Energy	-531.22282315	Eh
Kinetic Energy	264.62170268	Eh
Virial Ratio	2.00748018

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87044	1.34216	0.47172
y	0.42464	-0.54593	-0.12129
z	-1.54531	1.92819	0.38289
μ [Debye]			1.57475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-266.60112048	Eh
Dispersion correction	-0.0064499	Eh
Final Single Point Energy	-266.58298712	Eh
Nuclear Repulsion	240.98828201	Eh

Report data

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