flamprop-m_CONF27_octanol

Title:	flamprop-m_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379402
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_CONF27_octanol
Cl	-2.268655	1.881868	-2.259856
F	-3.315635	2.819811	0.280182
O	2.428135	-2.013306	0.302605
O	4.633055	0.793972	-0.112123
O	2.809758	0.591332	-1.382747
N	1.308580	-0.131385	0.828088
C	2.595845	0.527424	1.028169
C	0.119575	0.633544	0.685950
C	1.361223	-1.439227	0.448821
C	2.489900	1.920093	1.640182
C	0.075494	-2.157961	0.216175
C	3.334186	0.621098	-0.299508
C	-0.406138	0.869795	-0.578348
C	-0.523333	1.138367	1.809080
C	-1.577045	1.596418	-0.709124
C	-1.679682	1.887390	1.676475
C	-0.071456	-2.861754	-0.975652
C	-0.934658	-2.200662	1.172604
C	-2.197978	2.108164	0.417839
C	-1.235815	-3.571780	-1.225080
C	-2.087546	-2.931633	0.929328
C	-2.245157	-3.608241	-0.272705
H	3.190092	-0.089371	1.704981
H	1.998906	1.881455	2.610616
H	3.492433	2.312439	1.804821
H	1.953965	2.621902	1.002317
H	0.088818	0.481942	-1.457941
H	-0.129105	0.936448	2.795482
H	-2.185415	2.287744	2.545323
H	0.717217	-2.841214	-1.717509
H	-0.820958	-1.681614	2.115347
H	-1.352301	-4.100397	-2.162261
H	-2.865996	-2.970118	1.680211
H	-3.152010	-4.166955	-0.465085
H	5.086317	0.911921	-0.961542

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	1.721794
F2	C19	1.332122
O3	C9	1.220347
O4	H35	0.969985
O4	C12	1.323654
O5	C12	1.203876
N6	C9	1.362742
N6	C7	1.459833
N6	C8	1.420934
C7	H23	1.091623
C7	C10	1.524897
C7	C12	1.522054
C8	C13	1.389474
C8	C14	1.389100
C9	C11	1.491242
C10	H26	1.089327
C10	H25	1.089089
C10	H24	1.088260
C11	C17	1.391895
C11	C18	1.391757
C13	C15	1.384235
C13	H27	1.081247
C14	C16	1.384111
C14	H28	1.081284
C15	C19	1.384734
C16	H29	1.082103
C16	C19	1.378962
C17	H30	1.082949
C17	C20	1.386392
C18	C21	1.386597
C18	H31	1.082175
C20	H32	1.082272
C20	C22	1.388207
C21	H33	1.082262
C21	C22	1.388353
C22	H34	1.082383

Solvation input


CPCM Dielectric	-0.03558730Eh
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	-1458.15925352	Eh
Nuclear Repulsion	1960.55727995	Eh
Electronic Energy	-3418.71653347	Eh
One Electron Energy	-5895.26591497	Eh
Two Electron Energy	2476.54938150	Eh
Potential Energy	-2911.59372233	Eh
Kinetic Energy	1453.43446881	Eh
Virial Ratio	2.00325077
Dispersion correction	-0.020067970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.82440	-11.93556	-0.11116
y	-9.73294	10.66860	0.93566
z	11.70131	-9.97780	1.72351
μ [Debye]			4.99276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15925352	Eh
Final Single Point Energy	-1458.17932149
CPCM Dielectric	-0.0355873	Eh
Nuclear Repulsion	1960.55727995	Eh
Dispersion correction	-0.020067970	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License