flamprop-m_CONF3_water

Title:	flamprop-m_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379386
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_CONF3_water
Cl	-2.556631	3.197546	-1.415300
F	-3.710115	2.135706	1.024180
O	2.538588	-1.851123	-0.210348
O	4.565367	0.597385	0.739381
O	2.848752	0.109085	2.078700
N	1.205720	-0.042969	-0.157870
C	2.382498	0.821561	-0.171241
C	-0.051713	0.524353	0.164462
C	1.407031	-1.384089	-0.226615
C	3.055071	0.895457	-1.533001
C	0.221565	-2.277548	-0.344060
C	3.278868	0.442017	1.001067
C	-0.607085	1.471735	-0.685705
C	-0.718060	0.150670	1.324228
C	-1.838649	2.023063	-0.381953
C	-1.962181	0.685781	1.613515
C	0.186507	-3.424736	0.443580
C	-0.798773	-2.036063	-1.260886
C	-2.512795	1.614489	0.756956
C	-0.878430	-4.306443	0.339463
C	-1.850016	-2.932096	-1.377878
C	-1.897135	-4.062121	-0.571825
H	2.026668	1.826605	0.073412
H	2.315323	1.182273	-2.279216
H	3.828189	1.661771	-1.535609
H	3.504244	-0.046355	-1.839587
H	-0.088687	1.764935	-1.589336
H	-0.272503	-0.565344	2.001200
H	-2.497236	0.393091	2.506879
H	0.981013	-3.620966	1.152116
H	-0.773546	-1.162209	-1.898470
H	-0.909934	-5.186994	0.967183
H	-2.634616	-2.744615	-2.098659
H	-2.724812	-4.753759	-0.657705
H	5.093508	0.402561	1.529389

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	1.721254
F2	C19	1.332911
O3	C9	1.224258
O4	H35	0.970053
O4	C12	1.322005
O5	C12	1.207119
N6	C9	1.357886
N6	C7	1.460273
N6	C8	1.416647
C7	H23	1.093885
C7	C10	1.520594
C7	C12	1.523758
C8	C13	1.388796
C8	C14	1.388782
C9	C11	1.489091
C10	H25	1.088557
C10	H24	1.089187
C10	H26	1.087548
C11	C17	1.391994
C11	C18	1.392830
C13	H27	1.082244
C13	C15	1.383104
C14	H28	1.081429
C14	C16	1.384871
C15	C19	1.385106
C16	H29	1.081689
C16	C19	1.378175
C17	H30	1.082483
C17	C20	1.386484
C18	H31	1.082022
C18	C21	1.386245
C20	H32	1.081848
C20	C22	1.388488
C21	H33	1.081791
C21	C22	1.388848
C22	H34	1.082029

Solvation input


CPCM Dielectric	-0.04422933Eh
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	-1458.15197218	Eh
Nuclear Repulsion	1939.08782887	Eh
Electronic Energy	-3397.23980106	Eh
One Electron Energy	-5852.07064208	Eh
Two Electron Energy	2454.83084102	Eh
Potential Energy	-2911.58725067	Eh
Kinetic Energy	1453.43527849	Eh
Virial Ratio	2.00324520
Dispersion correction	-0.019582237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.63719	-14.96582	-0.32863
y	-15.92110	16.46234	0.54124
z	-2.27224	1.87810	-0.39415
μ [Debye]			1.89580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15197218	Eh
Final Single Point Energy	-1458.17155442
CPCM Dielectric	-0.04422933	Eh
Nuclear Repulsion	1939.08782887	Eh
Dispersion correction	-0.019582237	Eh

Report data

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