flamprop-m_CONF12_octanol

Title:	flamprop-m_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379407
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_octanol
Cl	-2.470971	2.923750	1.952186
F	-3.599802	2.636159	-0.701564
O	2.552730	-1.740183	-0.522141
O	2.759375	-0.321513	2.081759
O	4.550772	0.389240	0.954558
N	1.198065	0.001227	-0.102656
C	2.364546	0.863492	0.076414
C	-0.055349	0.641698	-0.261490
C	1.416706	-1.307796	-0.401367
C	3.000775	1.281342	-1.238675
C	0.243111	-2.215707	-0.534106
C	3.357776	0.262400	1.053825
C	-0.590800	1.350521	0.808173
C	-0.724352	0.606870	-1.478135
C	-1.786080	2.027620	0.651697
C	-1.934441	1.265509	-1.625880
C	-0.778102	-2.240316	0.411910
C	0.231452	-3.126028	-1.587345
C	-2.450035	1.976680	-0.563762
C	-1.807475	-3.161603	0.294840
C	-0.811946	-4.030005	-1.713351
C	-1.831482	-4.050459	-0.771305
H	2.004642	1.768657	0.576351
H	2.240357	1.714432	-1.889330
H	3.756935	2.047333	-1.072669
H	3.464873	0.446969	-1.760951
H	-0.077050	1.368620	1.761258
H	-0.303352	0.067578	-2.316298
H	-2.468027	1.242083	-2.567157
H	-0.766463	-1.559790	1.253469
H	1.030407	-3.119754	-2.318227
H	-2.592456	-3.184402	1.039461
H	-0.824756	-4.723902	-2.543850
H	-2.641374	-4.762518	-0.864450
H	3.421639	-0.647728	2.710497

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	1.721452
F2	C19	1.332616
O3	C9	1.221514
O4	C12	1.325023
O4	H35	0.969702
O5	C12	1.203820
N6	C9	1.360358
N6	C8	1.416502
N6	C7	1.461590
C7	C12	1.517613
C7	H23	1.094893
C7	C10	1.519488
C8	C13	1.390438
C8	C14	1.388886
C9	C11	1.489714
C10	H26	1.088273
C10	H24	1.090484
C10	H25	1.089072
C11	C18	1.392168
C11	C17	1.392274
C13	H27	1.082884
C13	C15	1.382621
C14	H28	1.081940
C14	C16	1.385622
C15	C19	1.385919
C16	C19	1.378295
C16	H29	1.082250
C17	C20	1.386392
C17	H30	1.082346
C18	H31	1.082847
C18	C21	1.386265
C20	H32	1.082209
C20	C22	1.388275
C21	H33	1.082306
C21	C22	1.388280
C22	H34	1.082418

Solvation input


CPCM Dielectric	-0.03732834Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.16043983	Eh
Nuclear Repulsion	1936.37081939	Eh
Electronic Energy	-3394.53125922	Eh
One Electron Energy	-5845.91871753	Eh
Two Electron Energy	2451.38745830	Eh
Potential Energy	-2911.58768393	Eh
Kinetic Energy	1453.42724410	Eh
Virial Ratio	2.00325658
Dispersion correction	-0.019449649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.69499	-14.43662	-1.74163
y	-15.13159	15.19010	0.05851
z	-9.55529	9.33035	-0.22494
μ [Debye]			4.46612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.16043983	Eh
Final Single Point Energy	-1458.17988948
CPCM Dielectric	-0.03732834	Eh
Nuclear Repulsion	1936.37081939	Eh
Dispersion correction	-0.019449649	Eh

Report data

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