C_3_P_1_3_O_P_1_3_O_sp_orca

Title:	C_3_P_1_3_O_P_1_3_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487182
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H6O
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

10
C_3_P_1_3_O_P_1_3_O_sp_orca
C	-1.296385	-0.585215	0.306897
C	0.002784	0.094607	-0.054630
C	1.255035	-0.636161	0.369043
O	0.038897	1.147944	-0.634785
H	-1.305424	-0.879839	1.357749
H	-1.407762	-1.503743	-0.273807
H	-2.147068	0.061025	0.104620
H	1.200397	-1.696951	0.120029
H	1.363602	-0.576029	1.454697
H	2.138399	-0.199542	-0.090701

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	1.087292
C1	C2	1.510199
C1	H5	1.091410
C1	H6	1.092390
C2	O4	1.203081
C2	C3	1.510514
C3	H9	1.092725
C3	H8	1.090994
C3	H10	1.087351

Total SCF energy

	Value	Units
Total Energy	-192.63159099	Eh
Nuclear Repulsion	119.80233853	Eh
Electronic Energy	-312.43392952	Eh
One Electron Energy	-497.98787298	Eh
Two Electron Energy	185.55394346	Eh
Potential Energy	-384.74747400	Eh
Kinetic Energy	192.11588301	Eh
Virial Ratio	2.00268436
MP2 Energy	-193.02120345	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14752	0.11001	-0.03751
y	-4.48155	3.36263	-1.11891
z	2.49791	-1.87635	0.62156
μ [Debye]			3.25481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-192.63159099	Eh
Dispersion correction	-0.00347112	Eh
Final Single Point Energy	-193.02467457	Eh
Nuclear Repulsion	119.80233853	Eh
MP2 Energy	-193.02120345	Eh

Report data

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