flamprop-m_CONF9_octanol

Title:	flamprop-m_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379395
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_CONF9_octanol
Cl	-3.290595	1.585187	-1.703617
F	-3.363180	2.956105	0.853341
O	2.473133	-1.579870	-0.701566
O	3.415643	-0.131582	1.760106
O	4.856777	0.460466	0.161449
N	1.336984	0.204922	0.046911
C	2.535139	1.029282	-0.098500
C	0.112219	0.885130	0.257391
C	1.423582	-1.108814	-0.291142
C	2.811576	1.423717	-1.538499
C	0.220125	-1.969614	-0.117776
C	3.732401	0.395297	0.586159
C	-0.865232	0.890653	-0.728713
C	-0.087740	1.583705	1.441897
C	-2.048945	1.576127	-0.512311
C	-1.259681	2.289522	1.645554
C	-0.105329	-2.855557	-1.141000
C	-0.526205	-1.968018	1.057769
C	-2.231496	2.278768	0.666502
C	-1.192213	-3.705444	-1.004721
C	-1.598603	-2.834956	1.198732
C	-1.939907	-3.696720	0.164982
H	2.345752	1.946011	0.469273
H	3.612710	2.159707	-1.584274
H	3.088936	0.574671	-2.159288
H	1.922431	1.887658	-1.965589
H	-0.709162	0.362204	-1.659933
H	0.671693	1.569140	2.213047
H	-1.425775	2.837903	2.563516
H	0.480285	-2.872371	-2.051457
H	-0.265776	-1.307109	1.874175
H	-1.451824	-4.379513	-1.810545
H	-2.168742	-2.836064	2.118411
H	-2.784324	-4.365175	0.273337
H	4.210512	-0.480112	2.193369

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	1.720752
F2	C19	1.332067
O3	C9	1.221433
O4	C12	1.325175
O4	H35	0.970055
O5	C12	1.203681
N6	C9	1.359294
N6	C7	1.461605
N6	C8	1.416698
C7	H23	1.094818
C7	C10	1.518418
C7	C12	1.517937
C8	C14	1.389620
C8	C13	1.388468
C9	C11	1.489745
C10	H25	1.087744
C10	H26	1.090058
C10	H24	1.088849
C11	C17	1.392050
C11	C18	1.392450
C13	H27	1.082029
C13	C15	1.384876
C14	H28	1.082415
C14	C16	1.383148
C15	C19	1.384424
C16	C19	1.379523
C16	H29	1.082111
C17	C20	1.386433
C17	H30	1.082663
C18	H31	1.082193
C18	C21	1.386178
C20	C22	1.388282
C20	H32	1.082183
C21	H33	1.082067
C21	C22	1.388440
C22	H34	1.082411

Solvation input


CPCM Dielectric	-0.03766571Eh
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	-1458.16036434	Eh
Nuclear Repulsion	1945.95619341	Eh
Electronic Energy	-3404.11655775	Eh
One Electron Energy	-5865.21366941	Eh
Two Electron Energy	2461.09711166	Eh
Potential Energy	-2911.60141843	Eh
Kinetic Energy	1453.44105409	Eh
Virial Ratio	2.00324699
Dispersion correction	-0.019650211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.59228	-15.88449	-1.29221
y	-10.12788	10.71247	0.58459
z	2.09792	-0.61254	1.48538
μ [Debye]			5.22023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.16036434	Eh
Final Single Point Energy	-1458.18001455
CPCM Dielectric	-0.03766571	Eh
Nuclear Repulsion	1945.95619341	Eh
Dispersion correction	-0.019650211	Eh

Report data

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