Ph3CH-H_DCM_sp

Title:	Ph3CH-H_DCM_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337142
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	C19H16
Calculation type:	Single point
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

35
Ph3CH-H_DCM_sp
C	-0.086184	-0.159411	0.751919
C	-0.749280	1.192401	0.527352
C	-1.457130	1.495348	-0.636170
C	-2.008920	2.762363	-0.820871
C	-1.863643	3.741216	0.157693
C	-1.161875	3.445240	1.325799
C	-0.609756	2.181618	1.506072
C	1.412646	-0.122674	0.484394
C	2.231660	-1.067345	1.111351
C	3.600340	-1.097448	0.866776
C	4.173494	-0.180729	-0.014106
C	3.366312	0.763315	-0.641749
C	1.994706	0.793559	-0.392026
C	-0.780780	-1.281956	-0.006291
C	-1.963209	-1.817590	0.513548
C	-2.650820	-2.818264	-0.165254
C	-2.165787	-3.298739	-1.380921
C	-0.989226	-2.771641	-1.905706
C	-0.300187	-1.771430	-1.221525
H	-0.204369	-0.388548	1.820589
H	-1.581778	0.736484	-1.404131
H	-2.556890	2.981805	-1.733312
H	-2.298107	4.726812	0.015378
H	-1.048118	4.199937	2.099396
H	-0.059226	1.954895	2.417086
H	1.786315	-1.786536	1.796035
H	4.222549	-1.834839	1.366869
H	5.242928	-0.200787	-0.204681
H	3.803334	1.483966	-1.327786
H	1.374133	1.538761	-0.882527
H	-2.346054	-1.443677	1.461183
H	-3.564860	-3.227254	0.256885
H	-2.699671	-4.082012	-1.911812
H	-0.600983	-3.141348	-2.850973
H	0.621823	-1.372678	-1.636566

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	1.522341
C2	C7	1.398539
C2	C3	1.395210
C3	H21	1.086819
C3	C4	1.394243
C4	C5	1.391706
C4	H22	1.086727
C5	C6	1.394472
C5	H23	1.086468
C6	C7	1.390710
C6	H24	1.086720
C7	H25	1.088317
C8	C13	1.395130
C8	C9	1.398664
C9	H26	1.088283
C9	C10	1.390686
C10	H27	1.086730
C10	C11	1.394572
C11	H28	1.086467
C11	C12	1.391653
C12	H29	1.086726
C12	C13	1.394482
C13	H30	1.086751
C14	C15	1.398311
C14	C19	1.395474
C15	H31	1.088298
C15	C16	1.391017
C16	C17	1.394259
C16	H32	1.086712
C17	C18	1.391951
C17	H33	1.086459
C18	C19	1.394023
C18	H34	1.086713
C19	H35	1.086906

Solvation input


CPCM Dielectric	-0.01107316Eh
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	-733.47929136	Eh
Nuclear Repulsion	1286.86450470	Eh
Electronic Energy	-2020.34379606	Eh
One Electron Energy	-3545.72518901	Eh
Two Electron Energy	1525.38139295	Eh
Potential Energy	-1463.53606483	Eh
Kinetic Energy	730.05677346	Eh
Virial Ratio	2.00468802

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08540	-0.09269	-0.00729
y	0.13602	-0.15140	-0.01538
z	-0.67395	0.73742	0.06346
μ [Debye]			0.16701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-733.47929136	Eh
Final Single Point Energy	-733.48934338
CPCM Dielectric	-0.01107316	Eh
Nuclear Repulsion	1286.8645047	Eh

Report data

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