Ph3CH-H_DCM_opt

Title:	Ph3CH-H_DCM_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337144
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	C19H16
Calculation type:	Geometry optimization
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

35
Ph3CH-H_DCM_opt
C	-0.088564	-0.163212	0.770722
C	-0.751659	1.188601	0.546155
C	-1.459510	1.491547	-0.617367
C	-2.011300	2.758563	-0.802069
C	-1.866022	3.737416	0.176496
C	-1.164254	3.441439	1.344601
C	-0.612136	2.177818	1.524874
C	1.410266	-0.126474	0.503196
C	2.229281	-1.071146	1.130154
C	3.597960	-1.101249	0.885578
C	4.171115	-0.184529	0.004696
C	3.363932	0.759514	-0.622946
C	1.992327	0.789758	-0.373224
C	-0.783160	-1.285756	0.012512
C	-1.965589	-1.821390	0.532350
C	-2.653199	-2.822065	-0.146452
C	-2.168166	-3.302540	-1.362118
C	-0.991605	-2.775441	-1.886903
C	-0.302567	-1.775231	-1.202723
H	-0.206749	-0.392348	1.839392
H	-1.584158	0.732683	-1.385328
H	-2.559269	2.978005	-1.714510
H	-2.300487	4.723012	0.034180
H	-1.050498	4.196137	2.118198
H	-0.061606	1.951095	2.435889
H	1.783936	-1.790337	1.814837
H	4.220170	-1.838639	1.385671
H	5.240548	-0.204587	-0.185879
H	3.800954	1.480166	-1.308984
H	1.371754	1.534961	-0.863724
H	-2.348434	-1.447477	1.479985
H	-3.567239	-3.231054	0.275688
H	-2.702051	-4.085812	-1.893010
H	-0.603363	-3.145148	-2.832171
H	0.619444	-1.376478	-1.617764

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	C8	1.522961
C1	H20	1.099330
C1	C14	1.522318
C1	C2	1.522342
C2	C7	1.398538
C2	C3	1.395211
C3	H21	1.086819
C3	C4	1.394244
C4	C5	1.391707
C4	H22	1.086726
C5	C6	1.394471
C5	H23	1.086468
C6	C7	1.390709
C6	H24	1.086721
C7	H25	1.088317
C8	C13	1.395130
C8	C9	1.398666
C9	H26	1.088282
C9	C10	1.390685
C10	H27	1.086730
C10	C11	1.394574
C11	H28	1.086466
C11	C12	1.391652
C12	H29	1.086727
C12	C13	1.394481
C13	H30	1.086751
C14	C15	1.398311
C14	C19	1.395475
C15	H31	1.088298
C15	C16	1.391018
C16	C17	1.394259
C16	H32	1.086712
C17	C18	1.391951
C17	H33	1.086460
C18	C19	1.394021
C18	H34	1.086714
C19	H35	1.086907

Solvation input


CPCM Dielectric	-0.01108181Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-733.47928521	Eh
Nuclear Repulsion	1286.81049712	Eh
Electronic Energy	-2020.28978233	Eh
One Electron Energy	-3545.61896921	Eh
Two Electron Energy	1525.32918688	Eh
Potential Energy	-1463.52758948	Eh
Kinetic Energy	730.04830427	Eh
Virial Ratio	2.00469966

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08540	-0.09270	-0.00730
y	0.13602	-0.15140	-0.01538
z	-0.67395	0.73743	0.06348
μ [Debye]			0.16706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-733.47928521	Eh
Final Single Point Energy	-733.48934336
CPCM Dielectric	-0.01108181	Eh
Nuclear Repulsion	1286.81049712	Eh

Report data

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