Ph3C+_DCM_opt

Title:	Ph3C+_DCM_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330909
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	C19H15
Calculation type:	Geometry optimization
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

34
Ph3C+_DCM_opt
C	1.364280	-0.463935	0.020686
C	0.000566	-0.000601	-0.001049
C	-1.083362	-0.949093	0.017064
C	-0.949030	-2.204910	-0.619608
C	-1.999953	-3.103728	-0.613181
C	-3.186696	-2.786909	0.050490
C	-3.329481	-1.558293	0.697911
C	-2.297917	-0.637666	0.671454
C	-0.279382	1.411946	-0.040146
C	0.574510	2.330208	0.614027
C	0.290499	3.683352	0.589006
C	-0.823603	4.150791	-0.110501
C	-1.667245	3.259120	-0.775684
C	-1.412424	1.900596	-0.731382
C	1.711194	-1.639939	0.725701
C	3.024940	-2.070689	0.755497
C	4.008631	-1.362817	0.062462
C	3.680064	-0.208809	-0.651274
C	2.375701	0.250354	-0.662802
H	-0.038578	-2.434048	-1.164257
H	-1.902507	-4.052822	-1.130878
H	-4.004652	-3.501541	0.063384
H	-4.247518	-1.326115	1.228599
H	-2.393325	0.303886	1.202883
H	1.420488	1.960668	1.184674
H	0.931789	4.379984	1.119771
H	-1.035481	5.215840	-0.137579
H	-2.520777	3.630911	-1.333874
H	-2.046451	1.208494	-1.276425
H	0.950875	-2.168579	1.291864
H	3.290465	-2.956277	1.324307
H	5.036957	-1.712440	0.078576
H	4.446148	0.326061	-1.203865
H	2.111177	1.126898	-1.245747

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	C2	1.440440
C1	C15	1.414348
C1	C19	1.414333
C2	C9	1.440551
C2	C3	1.440439
C3	C8	1.414340
C3	C4	1.414381
C4	H20	1.085389
C4	C5	1.382879
C5	C6	1.396135
C5	H21	1.085489
C6	H22	1.086240
C6	C7	1.396080
C7	C8	1.382888
C7	H23	1.085508
C8	H24	1.085375
C9	C14	1.414344
C9	C10	1.414312
C10	C11	1.382855
C10	H25	1.085300
C11	H26	1.085477
C11	C12	1.396078
C12	H27	1.086257
C12	C13	1.396165
C13	C14	1.382926
C13	H28	1.085505
C14	H29	1.085388
C15	C16	1.382882
C15	H30	1.085397
C16	H31	1.085502
C16	C17	1.396076
C17	H32	1.086255
C17	C18	1.396105
C18	C19	1.382869
C18	H33	1.085508
C19	H34	1.085416

Solvation input


CPCM Dielectric	-0.05957048Eh
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	-732.68521230	Eh
Nuclear Repulsion	1268.66187089	Eh
Electronic Energy	-2001.34708318	Eh
One Electron Energy	-3489.27853684	Eh
Two Electron Energy	1487.93145365	Eh
Potential Energy	-1461.96921264	Eh
Kinetic Energy	729.28400034	Eh
Virial Ratio	2.00466377

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00212	-0.00022	-0.00234
y	0.00152	-0.00283	-0.00131
z	0.00218	-0.00340	-0.00121
μ [Debye]			0.00748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-732.6852123	Eh
Final Single Point Energy	-732.69525281
CPCM Dielectric	-0.05957048	Eh
Nuclear Repulsion	1268.66187089	Eh

Report data

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