flurochloridone_CONF4_water

Title:	flurochloridone_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358106
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H10Cl2F3NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
flurochloridone_CONF4_water
H	4.221842	-1.753844	0.993206
C	3.222049	-1.392270	0.794951
C	3.004417	-0.222229	0.077647
C	4.173369	0.576359	-0.411061
C	1.717876	0.232613	-0.170931
C	0.628006	-0.488358	0.309136
C	0.840403	-1.667544	1.017088
H	0.003831	-2.244289	1.389018
C	2.130991	-2.112004	1.253079
F	5.209318	-0.203231	-0.739189
F	4.618119	1.432200	0.521900
F	3.876405	1.309935	-1.489180
H	2.284787	-3.029835	1.803715
H	1.560290	1.123262	-0.760110
H	-2.936385	2.063350	-0.760363
C	-2.603048	1.222044	-0.157448
Cl	-3.353748	1.401556	1.473592
C	-2.854710	-0.140680	-0.776281
C	-1.780679	-1.009312	-0.131965
H	-2.115065	-1.422718	0.823573
H	-1.464144	-1.830501	-0.771694
N	-0.686157	-0.061876	0.053101
C	-1.103194	1.227516	0.081127
O	-0.428864	2.214097	0.297025
C	-4.266848	-0.659284	-0.659799
H	-2.609950	-0.022351	-1.836603
H	-4.562158	-0.831288	0.372114
Cl	-4.410623	-2.238153	-1.508692
H	-4.974773	0.024085	-1.124208

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.081493
C2	C3	1.389563
C2	C9	1.385029
C3	C4	1.497674
C3	C5	1.387033
C4	F11	1.341895
C4	F12	1.337409
C4	F10	1.337393
C5	H14	1.079454
C5	C6	1.392149
C6	C7	1.391685
C6	N22	1.405157
C7	C9	1.385227
C7	H8	1.082044
C9	H13	1.081326
H15	C16	1.087389
C16	C23	1.518720
C16	Cl17	1.804457
C16	C18	1.517664
C18	C25	1.508858
C18	C19	1.524207
C18	H26	1.094620
C19	N22	1.459405
C19	H20	1.093513
C19	H21	1.088025
N22	C23	1.355447
C23	O24	1.214362
C25	H27	1.087032
C25	Cl28	1.798365
C25	H29	1.088038

Solvation input


CPCM Dielectric	-0.03402590Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
Cl	2.3800
N	1.8900
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1813.39187786	Eh
Nuclear Repulsion	1707.11089740	Eh
Electronic Energy	-3520.50277527	Eh
One Electron Energy	-5889.37741426	Eh
Two Electron Energy	2368.87463899	Eh
Potential Energy	-3622.00980319	Eh
Kinetic Energy	1808.61792533	Eh
Virial Ratio	2.00263956
Dispersion correction	-0.014151324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.16295	10.60683	-1.55612
y	-8.52908	6.48666	-2.04243
z	1.92163	-2.25195	-0.33032
μ [Debye]			6.58033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1813.39187786	Eh
Final Single Point Energy	-1813.40602918
CPCM Dielectric	-0.0340259	Eh
Nuclear Repulsion	1707.1108974	Eh
Dispersion correction	-0.014151324	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License