C_4_P_1_4_O_P_1_4_O_sp_orca

Title:	C_4_P_1_4_O_P_1_4_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487218
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H6O
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
C_4_P_1_4_O_P_1_4_O_sp_orca
C	1.940148	-0.084224	-0.478937
C	0.505910	-0.113722	-0.134112
C	-0.170141	-1.328952	-0.136169
C	-1.518651	-1.378320	0.179973
C	-2.191437	-0.208610	0.500191
C	-1.519538	1.009157	0.505945
C	-0.174814	1.058775	0.189184
O	2.615967	0.909173	-0.518587
H	2.371979	-1.078884	-0.710902
H	0.362346	-2.239323	-0.387439
H	-2.044381	-2.323608	0.177153
H	-3.244546	-0.243758	0.746747
H	-2.050258	1.917628	0.757698
H	0.360411	1.999293	0.188106

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	1.084184
C3	C4	1.385952
C4	C5	1.386868
C4	H11	1.081651
C5	C6	1.390841
C5	H12	1.082157
C6	H13	1.081833
C6	C7	1.382419
C7	H14	1.082147

Total SCF energy

	Value	Units
Total Energy	-344.62174404	Eh
Nuclear Repulsion	322.57409002	Eh
Electronic Energy	-667.19583406	Eh
One Electron Energy	-1105.27405246	Eh
Two Electron Energy	438.07821840	Eh
Potential Energy	-688.33802343	Eh
Kinetic Energy	343.71627940	Eh
Virial Ratio	2.00263434
MP2 Energy	-345.31666643	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.94323	2.79094	-1.15229
y	-1.83345	1.04483	-0.78862
z	0.71598	-0.53668	0.17930
μ [Debye]			3.57830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-344.62174404	Eh
Dispersion correction	-0.00946879	Eh
Final Single Point Energy	-345.32613522	Eh
Nuclear Repulsion	322.57409002	Eh
MP2 Energy	-345.31666643	Eh

Report data

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