Ph3C+_DCM_sp

Title:	Ph3C+_DCM_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330907
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	C19H15
Calculation type:	Single point
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

34
Ph3C+_DCM_sp
C	1.364222	-0.463888	0.020746
C	0.000508	-0.000554	-0.000989
C	-1.083420	-0.949046	0.017123
C	-0.949088	-2.204864	-0.619549
C	-2.000011	-3.103681	-0.613121
C	-3.186754	-2.786862	0.050550
C	-3.329539	-1.558247	0.697971
C	-2.297975	-0.637619	0.671514
C	-0.279440	1.411993	-0.040086
C	0.574452	2.330254	0.614087
C	0.290441	3.683399	0.589066
C	-0.823661	4.150837	-0.110441
C	-1.667303	3.259167	-0.775624
C	-1.412482	1.900643	-0.731323
C	1.711136	-1.639893	0.725760
C	3.024882	-2.070643	0.755556
C	4.008573	-1.362770	0.062522
C	3.680006	-0.208762	-0.651214
C	2.375643	0.250400	-0.662742
H	-0.038636	-2.434001	-1.164197
H	-1.902565	-4.052775	-1.130818
H	-4.004710	-3.501495	0.063444
H	-4.247576	-1.326068	1.228659
H	-2.393383	0.303933	1.202943
H	1.420430	1.960714	1.184734
H	0.931731	4.380031	1.119830
H	-1.035539	5.215886	-0.137519
H	-2.520835	3.630957	-1.333815
H	-2.046509	1.208541	-1.276365
H	0.950817	-2.168533	1.291923
H	3.290407	-2.956231	1.324367
H	5.036899	-1.712394	0.078635
H	4.446090	0.326108	-1.203806
H	2.111119	1.126945	-1.245688

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	1.414349
C1	C19	1.414332
C2	C9	1.440551
C2	C3	1.440439
C3	C8	1.414340
C3	C4	1.414382
C4	H20	1.085388
C4	C5	1.382878
C5	C6	1.396135
C5	H21	1.085489
C6	H22	1.086241
C6	C7	1.396079
C7	C8	1.382888
C7	H23	1.085509
C8	H24	1.085375
C9	C14	1.414345
C9	C10	1.414312
C10	C11	1.382856
C10	H25	1.085300
C11	H26	1.085477
C11	C12	1.396077
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	1.085417

Solvation input


CPCM Dielectric	-0.05957194Eh
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	-732.68521231	Eh
Nuclear Repulsion	1268.68564381	Eh
Electronic Energy	-2001.37085612	Eh
One Electron Energy	-3489.32571564	Eh
Two Electron Energy	1487.95485952	Eh
Potential Energy	-1461.96889524	Eh
Kinetic Energy	729.28368293	Eh
Virial Ratio	2.00466421

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00212	-0.00016	-0.00228
y	0.00152	-0.00273	-0.00121
z	0.00218	-0.00338	-0.00119
μ [Debye]			0.00722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-732.68521231	Eh
Final Single Point Energy	-732.69525282
CPCM Dielectric	-0.05957194	Eh
Nuclear Repulsion	1268.68564381	Eh

Report data

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