Ph3CF_gas_hess

Title:	Ph3CF_gas_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330905
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	C19H15F
Calculation type:	Single point Minimum
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

35
Ph3CF_gas_hess
F	0.422659	0.054087	2.174767
C	0.150907	0.018602	0.774606
C	-0.726044	-1.202031	0.542866
C	-1.773894	-1.452773	1.432823
C	-2.617487	-2.537808	1.234063
C	-2.433458	-3.377560	0.137245
C	-1.397457	-3.126860	-0.754596
C	-0.543008	-2.045235	-0.551019
C	-0.564717	1.319647	0.445835
C	-0.096778	2.506210	1.016202
C	-0.702913	3.717601	0.709452
C	-1.774115	3.760471	-0.180710
C	-2.237224	2.583265	-0.756419
C	-1.638273	1.365471	-0.441216
C	1.499624	-0.092711	0.080708
C	2.458792	-0.960345	0.608924
C	3.687180	-1.113469	-0.020989
C	3.966964	-0.412745	-1.192362
C	3.012046	0.445231	-1.725288
C	1.783537	0.608961	-1.089193
H	-1.918494	-0.794133	2.283655
H	-3.424087	-2.728597	1.936207
H	-3.095119	-4.224822	-0.018478
H	-1.244775	-3.777551	-1.610802
H	0.270187	-1.858045	-1.245858
H	0.741006	2.471641	1.705772
H	-0.336809	4.633252	1.165031
H	-2.245933	4.708785	-0.421508
H	-3.073402	2.606746	-1.449275
H	-2.009499	0.447454	-0.887050
H	2.237469	-1.509240	1.519030
H	4.429310	-1.784132	0.402629
H	4.927379	-0.534558	-1.684948
H	3.222800	0.997927	-2.636257
H	1.043825	1.287166	-1.504044

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	1.426730
C2	C15	1.520830
C2	C9	1.520831
C2	C3	1.520754
C3	C8	1.393226
C3	C4	1.397456
C4	H21	1.085648
C4	C5	1.388688
C5	H22	1.086283
C5	C6	1.393578
C6	C7	1.389795
C6	H23	1.086231
C7	C8	1.393355
C7	H24	1.086186
C8	H25	1.085876
C9	C14	1.393371
C9	C10	1.397218
C10	H26	1.085626
C10	C11	1.388871
C11	C12	1.393449
C11	H27	1.086279
C12	H28	1.086230
C12	C13	1.389865
C13	H29	1.086183
C13	C14	1.393240
C14	H30	1.085970
C15	C16	1.397070
C15	C20	1.393420
C16	H31	1.085616
C16	C17	1.388947
C17	C18	1.393344
C17	H32	1.086277
C18	H33	1.086221
C18	C19	1.389965
C19	H34	1.086165
C19	C20	1.393075
C20	H35	1.085927

Total SCF energy

	Value	Units
Total Energy	-832.71575255	Eh
Nuclear Repulsion	1453.43355788	Eh
Electronic Energy	-2286.14931043	Eh
One Electron Energy	-4016.83321966	Eh
Two Electron Energy	1730.68390923	Eh
Potential Energy	-1661.76522775	Eh
Kinetic Energy	829.04947520	Eh
Virial Ratio	2.00442227

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24897	1.12343	-0.12554
y	-0.15555	0.14003	-0.01552
z	-6.41970	5.77693	-0.64277
μ [Debye]			1.66511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-832.71575255	Eh
Final Single Point Energy	-832.72534682
Nuclear Repulsion	1453.43355788	Eh
Zero point vibrational energy	0.28101678	Eh


Total enthalpy	-832.42752432	Eh
Final Gibbs free energy	-832.4862928	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License