C_4_R_1_4_R_1_4_opt_orca

Title:	C_4_R_1_4_R_1_4_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487220
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H6
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
C_4_R_1_4_R_1_4_opt_orca
C	2.115724	-1.028188	-0.321482
C	0.976304	-0.475249	-0.154520
C	-0.214166	-1.322945	0.140498
C	-1.393715	-0.690588	0.323267
C	-1.482735	0.721562	0.232141
C	-0.364277	1.545604	-0.052087
C	0.859105	1.007772	-0.249410
H	3.089244	-1.500186	-0.463601
H	-0.105785	-2.398560	0.201401
H	-2.280409	-1.276533	0.540702
H	-2.449813	1.192200	0.385177
H	-0.486188	2.621768	-0.114004
H	1.736610	1.603242	-0.467982

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	1.086352
C5	C6	1.418019
C6	H12	1.084816
C6	C7	1.350875
C7	H13	1.082762

Total SCF energy

	Value	Units
Total Energy	-268.81503010	Eh
Nuclear Repulsion	250.71247200	Eh
Electronic Energy	-519.52750210	Eh
One Electron Energy	-837.61315478	Eh
Two Electron Energy	318.08565268	Eh
Potential Energy	-535.67976224	Eh
Kinetic Energy	266.86473214	Eh
Virial Ratio	2.00730819

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80668	2.39882	1.59214
y	0.39331	-1.16636	-0.77305
z	0.13271	-0.36835	-0.23565
μ [Debye]			4.53840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-268.8150301	Eh
Dispersion correction	-0.00684442	Eh
Final Single Point Energy	-268.80702817	Eh
Nuclear Repulsion	250.712472	Eh

Report data

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