Ph3CF_gas_sp

Title:	Ph3CF_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330904
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_gas_sp
F	0.391420	0.050214	2.014254
C	0.119668	0.014728	0.614093
C	-0.757283	-1.205905	0.382353
C	-1.805133	-1.456646	1.272311
C	-2.648726	-2.541681	1.073550
C	-2.464697	-3.381433	-0.023268
C	-1.428696	-3.130733	-0.915109
C	-0.574247	-2.049109	-0.711532
C	-0.595956	1.315774	0.285322
C	-0.128017	2.502336	0.855689
C	-0.734153	3.713728	0.548939
C	-1.805354	3.756598	-0.341223
C	-2.268463	2.579391	-0.916932
C	-1.669512	1.361597	-0.601728
C	1.468385	-0.096584	-0.079805
C	2.427553	-0.964219	0.448411
C	3.655941	-1.117343	-0.181502
C	3.935725	-0.416618	-1.352875
C	2.980807	0.441358	-1.885801
C	1.752298	0.605087	-1.249706
H	-1.949733	-0.798007	2.123142
H	-3.455326	-2.732471	1.775694
H	-3.126358	-4.228696	-0.178991
H	-1.276014	-3.781425	-1.771315
H	0.238948	-1.861919	-1.406370
H	0.709767	2.467768	1.545259
H	-0.368048	4.629379	1.004518
H	-2.277172	4.704911	-0.582021
H	-3.104641	2.602872	-1.609788
H	-2.040738	0.443580	-1.047563
H	2.206230	-1.513114	1.358518
H	4.398070	-1.788005	0.242116
H	4.896140	-0.538432	-1.845461
H	3.191561	0.994054	-2.796770
H	1.012586	1.283293	-1.664557

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	1.520829
C2	C9	1.520832
C2	C3	1.520754
C3	C8	1.393226
C3	C4	1.397457
C4	H21	1.085646
C4	C5	1.388689
C5	H22	1.086283
C5	C6	1.393578
C6	C7	1.389795
C6	H23	1.086232
C7	C8	1.393355
C7	H24	1.086186
C8	H25	1.085876
C9	C14	1.393370
C9	C10	1.397217
C10	H26	1.085626
C10	C11	1.388873
C11	C12	1.393448
C11	H27	1.086279
C12	H28	1.086229
C12	C13	1.389866
C13	H29	1.086183
C13	C14	1.393240
C14	H30	1.085971
C15	C16	1.397070
C15	C20	1.393419
C16	H31	1.085617
C16	C17	1.388947
C17	C18	1.393345
C17	H32	1.086276
C18	H33	1.086221
C18	C19	1.389965
C19	H34	1.086165
C19	C20	1.393075
C20	H35	1.085928

Total SCF energy

	Value	Units
Total Energy	-832.71575251	Eh
Nuclear Repulsion	1453.43355786	Eh
Electronic Energy	-2286.14931037	Eh
One Electron Energy	-4016.83293585	Eh
Two Electron Energy	1730.68362548	Eh
Potential Energy	-1661.76512451	Eh
Kinetic Energy	829.04937200	Eh
Virial Ratio	2.00442239

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24897	1.12346	-0.12550
y	-0.15555	0.14004	-0.01551
z	-6.41970	5.77708	-0.64262
μ [Debye]			1.66473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-832.71575251	Eh
Final Single Point Energy	-832.72534679
Nuclear Repulsion	1453.43355786	Eh

Report data

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