flamprop-m_CONF6_water

Title:	flamprop-m_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379383
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_CONF6_water
Cl	-3.107172	1.362057	-2.175000
F	-3.376992	2.973936	0.213791
O	2.468364	-1.741440	-0.368931
O	4.868920	0.486654	0.394050
O	3.372108	-0.032549	1.965585
N	1.360229	0.169802	0.054171
C	2.593397	0.936479	-0.091506
C	0.140871	0.891671	0.093385
C	1.418203	-1.178211	-0.086529
C	3.017077	1.103157	-1.543063
C	0.176284	-1.964704	0.152572
C	3.637991	0.383550	0.864097
C	-0.762552	0.783635	-0.955690
C	-0.133534	1.726597	1.169495
C	-1.955340	1.484730	-0.902400
C	-1.318383	2.441124	1.212081
C	-0.582689	-1.792808	1.306944
C	-0.175582	-2.946839	-0.768461
C	-2.224033	2.305764	0.179557
C	-1.693677	-2.591409	1.529517
C	-1.301590	-3.727094	-0.553414
C	-2.061261	-3.550918	0.595410
H	2.380474	1.935312	0.302718
H	3.337017	0.170334	-2.001601
H	2.174644	1.493977	-2.114116
H	3.824686	1.828205	-1.627997
H	-0.543194	0.152111	-1.806543
H	0.572788	1.807971	1.985531
H	-1.545603	3.089260	2.047997
H	-0.303007	-1.051126	2.043617
H	0.417902	-3.090465	-1.662410
H	-2.274799	-2.461427	2.432688
H	-1.582812	-4.476131	-1.281668
H	-2.936005	-4.164730	0.765203
H	5.507395	0.185642	1.060111

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	1.720836
F2	C19	1.333019
O3	C9	1.224670
O4	C12	1.321651
O4	H35	0.970513
O5	C12	1.207107
N6	C9	1.356575
N6	C8	1.417557
N6	C7	1.459356
C7	C12	1.519896
C7	C10	1.521284
C7	H23	1.094722
C8	C14	1.389393
C8	C13	1.388670
C9	C11	1.489330
C10	H26	1.088642
C10	H25	1.090200
C10	H24	1.087556
C11	C18	1.391654
C11	C17	1.392179
C13	H27	1.082077
C13	C15	1.384600
C14	H28	1.082325
C14	C16	1.384279
C15	C19	1.384530
C16	C19	1.380083
C16	H29	1.081880
C17	H30	1.082128
C17	C20	1.386217
C18	C21	1.386700
C18	H31	1.082588
C20	H32	1.081811
C20	C22	1.388644
C21	C22	1.388501
C21	H33	1.081895
C22	H34	1.082022

Solvation input


CPCM Dielectric	-0.04567828Eh
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	-1458.15223244	Eh
Nuclear Repulsion	1945.50768577	Eh
Electronic Energy	-3403.65991821	Eh
One Electron Energy	-5864.94745162	Eh
Two Electron Energy	2461.28753341	Eh
Potential Energy	-2911.57364732	Eh
Kinetic Energy	1453.42141488	Eh
Virial Ratio	2.00325495
Dispersion correction	-0.019684365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.61186	-15.73874	-0.12688
y	-9.31966	10.71035	1.39069
z	3.31505	-3.21615	0.09890
μ [Debye]			3.55841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15223244	Eh
Final Single Point Energy	-1458.17191681
CPCM Dielectric	-0.04567828	Eh
Nuclear Repulsion	1945.50768577	Eh
Dispersion correction	-0.019684365	Eh

Report data

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