C_4_P_1_4_O_P_1_4_O_opt_orca

Title:	C_4_P_1_4_O_P_1_4_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487217
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H6O
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
C_4_P_1_4_O_P_1_4_O_opt_orca
C	2.279941	0.066160	-0.541726
C	0.845703	0.036662	-0.196901
C	0.169653	-1.178568	-0.198958
C	-1.178858	-1.227936	0.117183
C	-1.851643	-0.058226	0.437401
C	-1.179744	1.159541	0.443155
C	0.164979	1.209159	0.126394
O	2.955760	1.059557	-0.581376
H	2.711772	-0.928500	-0.773691
H	0.702139	-2.088939	-0.450229
H	-1.704588	-2.173224	0.114363
H	-2.904753	-0.093374	0.683958
H	-1.710464	2.068012	0.694909
H	0.700204	2.149677	0.125317

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	O8	1.202140
C1	H9	1.108889
C1	C2	1.475403
C2	C3	1.390623
C2	C7	1.393791
C3	H10	1.084183
C3	C4	1.385952
C4	C5	1.386867
C4	H11	1.081651
C5	C6	1.390841
C5	H12	1.082158
C6	H13	1.081833
C6	C7	1.382418
C7	H14	1.082147

Total SCF energy

	Value	Units
Total Energy	-344.82482556	Eh
Nuclear Repulsion	322.57569544	Eh
Electronic Energy	-667.40052100	Eh
One Electron Energy	-1105.33561424	Eh
Two Electron Energy	437.93509324	Eh
Potential Energy	-687.10201467	Eh
Kinetic Energy	342.27718911	Eh
Virial Ratio	2.00744320

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.94323	2.86937	-1.07386
y	-1.83345	1.12965	-0.70380
z	0.71598	-0.54479	0.17120
μ [Debye]			3.29241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-344.82482556	Eh
Dispersion correction	-0.00765215	Eh
Final Single Point Energy	-344.81112749	Eh
Nuclear Repulsion	322.57569544	Eh

Report data

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