C_27_R_1_27_R_1_27_sp_orca

Title:	C_27_R_1_27_R_1_27_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487017
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C5H6N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

13
C_27_R_1_27_R_1_27_sp_orca
N	2.668575	-0.190558	-0.404308
C	1.449298	-0.102541	-0.220927
N	0.238216	-0.016280	-0.038159
C	-0.755780	-1.058513	-0.356716
C	-1.927832	-0.547014	0.004943
C	-1.748078	0.807454	0.555982
C	-0.463326	1.146422	0.540676
H	3.110100	0.115228	-1.288957
H	3.301590	-0.577262	0.317385
H	-0.430672	-1.991752	-0.790453
H	-2.874660	-1.061458	-0.095179
H	-2.542303	1.444133	0.923540
H	0.101600	2.016347	0.838817

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	1.476173
C4	H10	1.079240
C4	C5	1.328960
C5	C6	1.473275
C5	H11	1.082202
C6	H12	1.082244
C6	C7	1.328804
C7	H13	1.079259

Total SCF energy

	Value	Units
Total Energy	-301.97561894	Eh
Nuclear Repulsion	270.97469700	Eh
Electronic Energy	-572.95031594	Eh
One Electron Energy	-923.48226256	Eh
Two Electron Energy	350.53194662	Eh
Potential Energy	-603.13141206	Eh
Kinetic Energy	301.15579312	Eh
Virial Ratio	2.00272226
MP2 Energy	-302.57553588	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.64052	2.23067	2.87119
y	-0.05252	-0.15489	-0.20741
z	-0.09142	-0.34272	-0.43414
μ [Debye]			7.39974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-301.97561894	Eh
Dispersion correction	-0.00725925	Eh
Final Single Point Energy	-302.58279513	Eh
Nuclear Repulsion	270.974697	Eh
MP2 Energy	-302.57553588	Eh

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