Ph3CF_DCM_sp

Title:	Ph3CF_DCM_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330901
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	C19H15F
Calculation type:	Single point
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

35
Ph3CF_DCM_sp
F	0.161269	0.032602	2.047039
C	0.048569	0.010717	0.615640
C	1.410833	-0.418537	0.094446
C	2.003317	0.193470	-1.008808
C	3.233263	-0.257612	-1.486232
C	3.882062	-1.316516	-0.859757
C	3.292313	-1.930906	0.244740
C	2.061041	-1.489977	0.714907
C	-0.320333	1.426063	0.201261
C	-1.266193	1.677823	-0.791391
C	-1.546990	2.987198	-1.179100
C	-0.891115	4.053140	-0.572087
C	0.055510	3.805196	0.421468
C	0.345153	2.499806	0.801007
C	-1.043753	-0.996763	0.294294
C	-0.930505	-1.884440	-0.774827
C	-1.971257	-2.762905	-1.072333
C	-3.127705	-2.765930	-0.299218
C	-3.244275	-1.879643	0.771058
C	-2.212289	-0.994811	1.061898
H	1.505078	1.022562	-1.502539
H	3.684629	0.226458	-2.347711
H	4.843283	-1.663522	-1.228540
H	3.792295	-2.759161	0.739157
H	1.599860	-1.977588	1.568967
H	-1.785216	0.851628	-1.268087
H	-2.285264	3.170546	-1.954737
H	-1.114759	5.073653	-0.870272
H	0.572923	4.632212	0.899752
H	1.090178	2.310102	1.568148
H	-0.029883	-1.890842	-1.381830
H	-1.871664	-3.448936	-1.908815
H	-3.935934	-3.455019	-0.527901
H	-4.144561	-1.875198	1.379297
H	-2.311101	-0.299622	1.890528

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	1.435996
C2	C3	1.520416
C2	C9	1.520198
C2	C15	1.520344
C3	C8	1.398473
C3	C4	1.393829
C4	H21	1.086005
C4	C5	1.394337
C5	C6	1.390931
C5	H22	1.086371
C6	C7	1.394702
C6	H23	1.086444
C7	C8	1.389786
C7	H24	1.086479
C8	H25	1.086219
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	1.394535
C13	C14	1.389959
C13	H29	1.086475
C14	H30	1.086073
C15	C20	1.398104
C15	C16	1.394208
C16	H31	1.086100
C16	C17	1.394050
C17	C18	1.391074
C17	H32	1.086397
C18	C19	1.394483
C18	H33	1.086450
C19	C20	1.390148
C19	H34	1.086503
C20	H35	1.086130

Solvation input


CPCM Dielectric	-0.01158318Eh
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	-832.72590853	Eh
Nuclear Repulsion	1452.25509324	Eh
Electronic Energy	-2284.98100177	Eh
One Electron Energy	-4015.15469449	Eh
Two Electron Energy	1730.17369272	Eh
Potential Energy	-1661.74105299	Eh
Kinetic Energy	829.01514446	Eh
Virial Ratio	2.00447611

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51543	0.43973	-0.07570
y	-0.10782	0.09191	-0.01591
z	-6.53544	5.54240	-0.99304
μ [Debye]			2.53175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-832.72590853	Eh
Final Single Point Energy	-832.73553602
CPCM Dielectric	-0.01158318	Eh
Nuclear Repulsion	1452.25509324	Eh

Report data

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