C_4_R_1_4_R_1_4_sp_orca

Title:	C_4_R_1_4_R_1_4_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487221
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H6
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

13
C_4_R_1_4_R_1_4_sp_orca
C	2.055141	-0.998638	-0.311522
C	0.915721	-0.445699	-0.144560
C	-0.274749	-1.293395	0.150458
C	-1.454298	-0.661038	0.333227
C	-1.543319	0.751112	0.242101
C	-0.424860	1.575154	-0.042127
C	0.798522	1.037322	-0.239450
H	3.028661	-1.470636	-0.453641
H	-0.166368	-2.369010	0.211361
H	-2.340992	-1.246983	0.550662
H	-2.510396	1.221750	0.395137
H	-0.546771	2.651318	-0.104044
H	1.676027	1.632792	-0.458022

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	C2	1.277457
C1	H8	1.091202
C2	C3	1.490920
C2	C7	1.490668
C3	H9	1.082776
C3	C4	1.350783
C4	H10	1.084821
C4	C5	1.417884
C5	H11	1.086351
C5	C6	1.418020
C6	H12	1.084816
C6	C7	1.350875
C7	H13	1.082762

Total SCF energy

	Value	Units
Total Energy	-268.66704379	Eh
Nuclear Repulsion	250.71295078	Eh
Electronic Energy	-519.37999457	Eh
One Electron Energy	-837.91327117	Eh
Two Electron Energy	318.53327660	Eh
Potential Energy	-536.61890746	Eh
Kinetic Energy	267.95186368	Eh
Virial Ratio	2.00266906
MP2 Energy	-269.20488488	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80668	2.36338	1.55670
y	0.39331	-1.14922	-0.75591
z	0.13271	-0.36400	-0.23129
μ [Debye]			4.43774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-268.66704379	Eh
Dispersion correction	-0.0086355	Eh
Final Single Point Energy	-269.21352038	Eh
Nuclear Repulsion	250.71295078	Eh
MP2 Energy	-269.20488488	Eh

Report data

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