flamprop-m_CONF12_gas

Title:	flamprop-m_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379418
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13ClFNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flamprop-m_CONF12_gas
Cl	-2.481801	2.864606	2.011371
F	-3.606250	2.668760	-0.658610
O	2.542476	-1.716407	-0.595758
O	2.725952	-0.341910	2.059438
O	4.532575	0.408312	0.980362
N	1.189114	0.014302	-0.125030
C	2.358460	0.869269	0.060665
C	-0.060277	0.658277	-0.270421
C	1.413561	-1.300848	-0.441451
C	3.017938	1.281790	-1.245877
C	0.239327	-2.214317	-0.552727
C	3.346742	0.265112	1.045075
C	-0.602795	1.337258	0.815269
C	-0.730893	0.660912	-1.486550
C	-1.798213	2.020340	0.682755
C	-1.938019	1.327887	-1.616038
C	-0.805489	-2.206418	0.366041
C	0.261618	-3.178092	-1.556000
C	-2.459518	2.009517	-0.536200
C	-1.822757	-3.142031	0.269959
C	-0.769251	-4.096599	-1.664856
C	-1.812456	-4.081124	-0.750648
H	1.991456	1.777357	0.551450
H	2.280168	1.750279	-1.897815
H	3.807101	2.007682	-1.060638
H	3.455123	0.429696	-1.759564
H	-0.096065	1.321237	1.771689
H	-0.312235	0.138098	-2.335626
H	-2.470949	1.333850	-2.557131
H	-0.819999	-1.487502	1.173861
H	1.092639	-3.208454	-2.248162
H	-2.624360	-3.138589	0.996301
H	-0.751317	-4.834339	-2.455913
H	-2.612125	-4.805896	-0.827970
H	3.400351	-0.701503	2.650398

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.716187
F2	C19	1.328375
O3	C9	1.212827
O4	C12	1.335211
O4	H35	0.966103
O5	C12	1.196200
N6	C9	1.371174
N6	C8	1.413089
N6	C7	1.460418
C7	C12	1.520122
C7	H23	1.095530
C7	C10	1.520571
C8	C13	1.390706
C8	C14	1.388777
C9	C11	1.491856
C10	H26	1.086770
C10	H24	1.090325
C10	H25	1.088123
C11	C18	1.391372
C11	C17	1.391344
C13	H27	1.082484
C13	C15	1.383179
C14	H28	1.081452
C14	C16	1.385199
C15	C19	1.386828
C16	C19	1.379359
C16	H29	1.081529
C17	C20	1.385438
C17	H30	1.081492
C18	H31	1.081945
C18	C21	1.384989
C20	H32	1.081736
C20	C22	1.386954
C21	H33	1.081829
C21	C22	1.387189
C22	H34	1.082009

Total SCF energy

	Value	Units
Total Energy	-1458.13217566	Eh
Nuclear Repulsion	1935.67170546	Eh
Electronic Energy	-3393.80388112	Eh
One Electron Energy	-5844.39468510	Eh
Two Electron Energy	2450.59080398	Eh
Potential Energy	-2911.62491459	Eh
Kinetic Energy	1453.49273893	Eh
Virial Ratio	2.00319192
Dispersion correction	-0.019363269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.85281	-14.03367	-1.18086
y	-15.14648	14.98035	-0.16613
z	-9.72719	9.49525	-0.23194
μ [Debye]			3.08787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.13217566	Eh
Final Single Point Energy	-1458.15153893
Nuclear Repulsion	1935.67170546	Eh
Dispersion correction	-0.019363269	Eh

Report data

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