Ph3CH-H_gas_hess

Title:	Ph3CH-H_gas_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337140
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	C19H16
Calculation type:	Single point Minimum
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

35
Ph3CH-H_gas_hess
C	0.067001	-0.067922	-0.793941
C	-0.491027	1.324262	-0.529839
C	-0.048288	2.118846	0.526575
C	-0.619114	3.368366	0.759650
C	-1.635367	3.840809	-0.063008
C	-2.081006	3.054594	-1.123470
C	-1.513394	1.807423	-1.351626
C	-0.884350	-1.168684	-0.344917
C	-0.777052	-2.434125	-0.928312
C	-1.596067	-3.478793	-0.518432
C	-2.537071	-3.274379	0.488418
C	-2.650670	-2.019038	1.074904
C	-1.831414	-0.971606	0.659154
C	1.468346	-0.249033	-0.228028
C	2.550207	0.319832	-0.905302
C	3.840821	0.214416	-0.401451
C	4.069895	-0.462027	0.794602
C	2.999378	-1.030961	1.475675
C	1.706868	-0.927671	0.966529
H	0.158951	-0.162978	-1.886292
H	0.752066	1.760813	1.168117
H	-0.261799	3.975438	1.586758
H	-2.075816	4.817301	0.116479
H	-2.871761	3.415998	-1.774881
H	-1.871397	1.190573	-2.173448
H	-0.035653	-2.599328	-1.707475
H	-1.502217	-4.454791	-0.986258
H	-3.179788	-4.089011	0.809436
H	-3.383691	-1.848362	1.858401
H	-1.932852	0.009434	1.114910
H	2.372517	0.857833	-1.834262
H	4.670698	0.658689	-0.943821
H	5.078089	-0.548089	1.189423
H	3.168448	-1.564086	2.407040
H	0.876510	-1.383943	1.498291

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.522932
C1	H20	1.100328
C1	C14	1.522113
C1	C8	1.522619
C2	C3	1.394056
C2	C7	1.397860
C3	H21	1.086430
C3	C4	1.393365
C4	C5	1.390230
C4	H22	1.086424
C5	H23	1.086162
C5	C6	1.393308
C6	H24	1.086390
C6	C7	1.389127
C7	H25	1.088146
C8	C13	1.394248
C8	C9	1.397571
C9	C10	1.389287
C9	H26	1.088145
C10	C11	1.393205
C10	H27	1.086389
C11	H28	1.086169
C11	C12	1.390234
C12	C13	1.393249
C12	H29	1.086424
C13	H30	1.086482
C14	C19	1.394421
C14	C15	1.397401
C15	C16	1.389483
C15	H31	1.088111
C16	H32	1.086388
C16	C17	1.393052
C17	H33	1.086161
C17	C18	1.390523
C18	H34	1.086392
C18	C19	1.393011
C19	H35	1.086485

Total SCF energy

	Value	Units
Total Energy	-733.46944080	Eh
Nuclear Repulsion	1288.37565478	Eh
Electronic Energy	-2021.84509558	Eh
One Electron Energy	-3548.23064823	Eh
Two Electron Energy	1526.38555265	Eh
Potential Energy	-1463.55991274	Eh
Kinetic Energy	730.09047195	Eh
Virial Ratio	2.00462815

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06085	0.06321	0.00236
y	0.05744	-0.06018	-0.00274
z	0.71442	-0.71912	-0.00469
μ [Debye]			0.01506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-733.4694408	Eh
Final Single Point Energy	-733.47954336
Nuclear Repulsion	1288.37565478	Eh
Zero point vibrational energy	0.28928309	Eh


Total enthalpy	-733.17425218	Eh
Final Gibbs free energy	-733.23165368	Eh

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