C_3_P_1_3_O_P_1_3_O_opt_orca

Title:	C_3_P_1_3_O_P_1_3_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487181
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H6O
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

10
C_3_P_1_3_O_P_1_3_O_opt_orca
C	-1.280643	-0.107834	0.040985
C	0.018526	0.571988	-0.320541
C	1.270777	-0.158780	0.103132
O	0.054639	1.625325	-0.900696
H	-1.289681	-0.402459	1.091838
H	-1.392020	-1.026363	-0.539718
H	-2.131325	0.538406	-0.161292
H	1.216140	-1.219571	-0.145882
H	1.379344	-0.098649	1.188786
H	2.154142	0.277839	-0.356613

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	H7	1.087291
C1	C2	1.510198
C1	H5	1.091411
C1	H6	1.092390
C2	O4	1.203081
C2	C3	1.510514
C3	H9	1.092725
C3	H8	1.090995
C3	H10	1.087352

Total SCF energy

	Value	Units
Total Energy	-192.74773117	Eh
Nuclear Repulsion	119.81561337	Eh
Electronic Energy	-312.56334454	Eh
One Electron Energy	-498.06391817	Eh
Two Electron Energy	185.50057364	Eh
Potential Energy	-384.10027037	Eh
Kinetic Energy	191.35253920	Eh
Virial Ratio	2.00729121

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14752	0.11519	-0.03233
y	-4.48155	3.48407	-0.99748
z	2.49791	-1.94090	0.55701
μ [Debye]			2.90508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-192.74773117	Eh
Dispersion correction	-0.00331763	Eh
Final Single Point Energy	-192.73842165	Eh
Nuclear Repulsion	119.81561337	Eh

Report data

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