flamprop-m_CONF27_water

Title:	flamprop-m_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379387
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_water
Cl	-2.279540	1.864482	-2.252626
F	-3.313066	2.824135	0.282318
O	2.428100	-2.012050	0.290444
O	4.640326	0.786760	-0.101882
O	2.821541	0.581098	-1.380424
N	1.308779	-0.133907	0.831969
C	2.596073	0.528211	1.030557
C	0.117771	0.631540	0.691551
C	1.359311	-1.436035	0.443157
C	2.483526	1.924064	1.634194
C	0.075498	-2.155286	0.210392
C	3.340927	0.615291	-0.292303
C	-0.412631	0.859320	-0.572254
C	-0.519281	1.145527	1.813734
C	-1.581482	1.589234	-0.703209
C	-1.674070	1.897101	1.680331
C	-0.072268	-2.856736	-0.982815
C	-0.932975	-2.200283	1.168808
C	-2.196539	2.111040	0.422384
C	-1.235732	-3.568924	-1.230825
C	-2.084598	-2.933601	0.926593
C	-2.242755	-3.609456	-0.276004
H	3.187804	-0.080893	1.715790
H	1.990333	1.885231	2.603286
H	3.484141	2.320264	1.798752
H	1.945309	2.618799	0.990969
H	0.073350	0.462268	-1.452566
H	-0.124129	0.950430	2.800731
H	-2.175674	2.302626	2.548772
H	0.712733	-2.832048	-1.727989
H	-0.819423	-1.680827	2.111112
H	-1.353451	-4.095569	-2.168465
H	-2.860988	-2.974965	1.678929
H	-3.148015	-4.170588	-0.466922
H	5.095715	0.901260	-0.951356

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	1.721551
F2	C19	1.332199
O3	C9	1.223693
O4	H35	0.970616
O4	C12	1.324424
O5	C12	1.206208
N6	C9	1.359877
N6	C7	1.461151
N6	C8	1.422718
C7	H23	1.091191
C7	C10	1.524943
C7	C12	1.520641
C8	C13	1.389393
C8	C14	1.388997
C9	C11	1.489858
C10	H26	1.089070
C10	H25	1.088708
C10	H24	1.088066
C11	C17	1.391981
C11	C18	1.391978
C13	C15	1.384246
C13	H27	1.081100
C14	C16	1.384268
C14	H28	1.080912
C15	C19	1.384751
C16	H29	1.081779
C16	C19	1.378831
C17	H30	1.082645
C17	C20	1.386495
C18	C21	1.386600
C18	H31	1.081973
C20	H32	1.081842
C20	C22	1.388316
C21	H33	1.081897
C21	C22	1.388536
C22	H34	1.082042

Solvation input


CPCM Dielectric	-0.04395644Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.15231434	Eh
Nuclear Repulsion	1960.72998677	Eh
Electronic Energy	-3418.88230111	Eh
One Electron Energy	-5895.71725472	Eh
Two Electron Energy	2476.83495361	Eh
Potential Energy	-2911.57734610	Eh
Kinetic Energy	1453.42503176	Eh
Virial Ratio	2.00325251
Dispersion correction	-0.020072328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.82366	-12.00637	-0.18271
y	-9.67210	10.70964	1.03753
z	11.66609	-9.78297	1.88312
μ [Debye]			5.48464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15231434	Eh
Final Single Point Energy	-1458.17238666
CPCM Dielectric	-0.04395644	Eh
Nuclear Repulsion	1960.72998677	Eh
Dispersion correction	-0.020072328	Eh

Report data

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