flamprop-m_CONF8_water

Title:	flamprop-m_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379382
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_CONF8_water
Cl	-2.560537	3.247155	-1.329056
F	-3.670713	2.173688	1.126840
O	2.534907	-1.841513	-0.271206
O	2.898259	0.184748	1.901819
O	4.608504	0.558571	0.516205
N	1.195357	-0.042264	-0.187157
C	2.361168	0.830445	-0.309915
C	-0.049823	0.532500	0.167659
C	1.399006	-1.383279	-0.247475
C	2.911467	0.900732	-1.722978
C	0.217542	-2.287774	-0.305729
C	3.421986	0.481195	0.721875
C	-0.614786	1.493681	-0.660669
C	-0.693247	0.154716	1.339493
C	-1.832957	2.055925	-0.323208
C	-1.924487	0.700353	1.661940
C	0.232929	-3.435825	0.481737
C	-0.850416	-2.057138	-1.169764
C	-2.485423	1.643547	0.827095
C	-0.827437	-4.327455	0.431720
C	-1.897805	-2.963092	-1.233199
C	-1.893963	-4.092563	-0.425269
H	2.021921	1.833092	-0.033189
H	2.116297	1.195982	-2.406109
H	3.691443	1.657566	-1.787333
H	3.324466	-0.046108	-2.063896
H	-0.116028	1.791032	-1.573802
H	-0.242530	-0.572068	2.001449
H	-2.441503	0.404030	2.564891
H	1.063616	-3.626617	1.148830
H	-0.865537	-1.183986	-1.808762
H	-0.818828	-5.207967	1.060142
H	-2.719516	-2.784245	-1.913657
H	-2.718945	-4.791431	-0.467811
H	3.604390	0.011832	2.546147

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	1.720503
F2	C19	1.332595
O3	C9	1.225077
O4	C12	1.324552
O4	H35	0.971432
O5	C12	1.206695
N6	C9	1.357731
N6	C7	1.461440
N6	C8	1.416588
C7	H23	1.094060
C7	C10	1.518063
C7	C12	1.520494
C8	C13	1.388949
C8	C14	1.389212
C9	C11	1.489081
C10	H25	1.088716
C10	H24	1.089099
C10	H26	1.087796
C11	C17	1.392250
C11	C18	1.392941
C13	H27	1.082122
C13	C15	1.383452
C14	H28	1.081456
C14	C16	1.384790
C15	C19	1.385267
C16	H29	1.081866
C16	C19	1.378851
C17	H30	1.082338
C17	C20	1.386320
C18	H31	1.082101
C18	C21	1.386290
C20	H32	1.081799
C20	C22	1.388194
C21	H33	1.081766
C21	C22	1.388694
C22	H34	1.082045

Solvation input


CPCM Dielectric	-0.04617231Eh
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	-1458.15274063	Eh
Nuclear Repulsion	1940.19959507	Eh
Electronic Energy	-3398.35233570	Eh
One Electron Energy	-5853.59067335	Eh
Two Electron Energy	2455.23833765	Eh
Potential Energy	-2911.57972420	Eh
Kinetic Energy	1453.42698357	Eh
Virial Ratio	2.00325146
Dispersion correction	-0.019609388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.76037	-14.60525	-1.84488
y	-16.56348	16.66220	0.09872
z	-1.60909	2.38753	0.77844
μ [Debye]			5.09585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15274063	Eh
Final Single Point Energy	-1458.17235002
CPCM Dielectric	-0.04617231	Eh
Nuclear Repulsion	1940.19959507	Eh
Dispersion correction	-0.019609388	Eh

Report data

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