Ph3CF_DCM_opt

Title:	Ph3CF_DCM_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330903
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	C19H15F
Calculation type:	Geometry optimization
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

35
Ph3CF_DCM_opt
F	0.174166	0.035309	2.444555
C	0.061467	0.013424	1.013157
C	1.423731	-0.415830	0.491963
C	2.016215	0.196177	-0.611292
C	3.246161	-0.254904	-1.088715
C	3.894959	-1.313809	-0.462241
C	3.305211	-1.928199	0.642256
C	2.073938	-1.487270	1.112424
C	-0.307435	1.428770	0.598777
C	-1.253295	1.680530	-0.393875
C	-1.534093	2.989905	-0.781583
C	-0.878217	4.055847	-0.174570
C	0.068408	3.807903	0.818984
C	0.358051	2.502513	1.198523
C	-1.030855	-0.994056	0.691810
C	-0.917607	-1.881733	-0.377311
C	-1.958359	-2.760198	-0.674816
C	-3.114807	-2.763223	0.098299
C	-3.231377	-1.876936	1.168574
C	-2.199392	-0.992103	1.459415
H	1.517976	1.025269	-1.105022
H	3.697527	0.229165	-1.950195
H	4.856181	-1.660815	-0.831024
H	3.805193	-2.756453	1.136674
H	1.612758	-1.974881	1.966484
H	-1.772319	0.854335	-0.870571
H	-2.272366	3.173254	-1.557221
H	-1.101862	5.076360	-0.472755
H	0.585821	4.634920	1.297268
H	1.103076	2.312810	1.965664
H	-0.016985	-1.888135	-0.984313
H	-1.858766	-3.446229	-1.511299
H	-3.923036	-3.452312	-0.130385
H	-4.131664	-1.872491	1.776813
H	-2.298203	-0.296915	2.288045

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C2	1.435995
C2	C3	1.520416
C2	C9	1.520199
C2	C15	1.520344
C3	C8	1.398472
C3	C4	1.393830
C4	H21	1.086004
C4	C5	1.394336
C5	C6	1.390931
C5	H22	1.086371
C6	C7	1.394701
C6	H23	1.086445
C7	C8	1.389788
C7	H24	1.086479
C8	H25	1.086218
C9	C10	1.394056
C9	C14	1.398389
C10	C11	1.394141
C10	H26	1.085920
C11	H27	1.086406
C11	C12	1.390996
C12	H28	1.086452
C12	C13	1.394534
C13	C14	1.389959
C13	H29	1.086475
C14	H30	1.086073
C15	C20	1.398106
C15	C16	1.394208
C16	H31	1.086100
C16	C17	1.394050
C17	C18	1.391074
C17	H32	1.086398
C18	C19	1.394483
C18	H33	1.086450
C19	C20	1.390148
C19	H34	1.086504
C20	H35	1.086130

Solvation input


CPCM Dielectric	-0.01158278Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
F	1.7640
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-832.72590772	Eh
Nuclear Repulsion	1452.26565148	Eh
Electronic Energy	-2284.99155920	Eh
One Electron Energy	-4015.17572238	Eh
Two Electron Energy	1730.18416318	Eh
Potential Energy	-1661.74149535	Eh
Kinetic Energy	829.01558763	Eh
Virial Ratio	2.00447557

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51543	0.43975	-0.07568
y	-0.10782	0.09189	-0.01593
z	-6.53544	5.54244	-0.99301
μ [Debye]			2.53166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-832.72590772	Eh
Final Single Point Energy	-832.73553602
CPCM Dielectric	-0.01158278	Eh
Nuclear Repulsion	1452.26565148	Eh

Report data

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