Ph3C+_gas_hess

Title:	Ph3C+_gas_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330911
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	C19H15
Calculation type:	Single point Minimum
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

34
Ph3C+_gas_hess
C	0.174607	1.290814	-0.617903
C	-0.000697	-0.000112	-0.001945
C	1.136432	-0.861875	0.200362
C	1.199453	-1.715881	1.326765
C	2.300678	-2.527526	1.525231
C	3.341468	-2.532456	0.595164
C	3.288653	-1.709076	-0.530694
C	2.208504	-0.868091	-0.722978
C	-1.312291	-0.429305	0.413067
C	-1.674551	-1.795626	0.351027
C	-2.939786	-2.199237	0.734704
C	-3.855473	-1.262818	1.217142
C	-3.509797	0.086913	1.301423
C	-2.259144	0.507878	0.889845
C	1.361524	2.031901	-0.408214
C	1.516710	3.277556	-0.986907
C	0.514702	3.795836	-1.808928
C	-0.655770	3.071559	-2.040740
C	-0.836944	1.839121	-1.441589
H	0.404447	-1.684238	2.065038
H	2.358187	-3.154985	2.408882
H	4.198571	-3.181532	0.748437
H	4.091516	-1.733531	-1.260510
H	2.148127	-0.252057	-1.614601
H	-0.971874	-2.515475	-0.056537
H	-3.222399	-3.243883	0.652799
H	-4.843796	-1.586653	1.529753
H	-4.219376	0.806127	1.697726
H	-1.975082	1.550960	0.986831
H	2.123334	1.641604	0.259171
H	2.415092	3.855317	-0.794767
H	0.646785	4.769402	-2.271674
H	-1.421428	3.471281	-2.697885
H	-1.730382	1.258192	-1.647495

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C19	1.415039
C1	C2	1.441050
C1	C15	1.414903
C2	C9	1.441083
C2	C3	1.441050
C3	C8	1.414897
C3	C4	1.414949
C4	H20	1.085395
C4	C5	1.382336
C5	H21	1.085289
C5	C6	1.395813
C6	H22	1.086010
C6	C7	1.395815
C7	C8	1.382371
C7	H23	1.085273
C8	H24	1.085419
C9	C10	1.414890
C9	C14	1.414977
C10	H25	1.085378
C10	C11	1.382364
C11	H26	1.085294
C11	C12	1.395747
C12	C13	1.395840
C12	H27	1.085991
C13	C14	1.382296
C13	H28	1.085277
C14	H29	1.085411
C15	C16	1.382253
C15	H30	1.085398
C16	H31	1.085272
C16	C17	1.395834
C17	H32	1.086007
C17	C18	1.395822
C18	C19	1.382284
C18	H33	1.085288
C19	H34	1.085406

Total SCF energy

	Value	Units
Total Energy	-732.62636188	Eh
Nuclear Repulsion	1268.31301917	Eh
Electronic Energy	-2000.93938105	Eh
One Electron Energy	-3488.77769072	Eh
Two Electron Energy	1487.83830968	Eh
Potential Energy	-1461.91407213	Eh
Kinetic Energy	729.28771026	Eh
Virial Ratio	2.00457796

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.00271	-0.00353	-0.00082
y	0.00076	0.00052	0.00129
z	0.00814	-0.00728	0.00086
μ [Debye]			0.00444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-732.62636188	Eh
Final Single Point Energy	-732.63639097
Nuclear Repulsion	1268.31301917	Eh
Zero point vibrational energy	0.27925043	Eh


Total enthalpy	-732.34163217	Eh
Final Gibbs free energy	-732.39750572	Eh

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