Ph3C+_gas_sp

Title:	Ph3C+_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330910
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+_gas_sp
C	0.174685	1.290833	-0.617669
C	-0.000619	-0.000094	-0.001712
C	1.136510	-0.861856	0.200596
C	1.199531	-1.715862	1.326999
C	2.300756	-2.527507	1.525464
C	3.341546	-2.532437	0.595398
C	3.288731	-1.709057	-0.530460
C	2.208582	-0.868072	-0.722745
C	-1.312214	-0.429286	0.413301
C	-1.674473	-1.795607	0.351260
C	-2.939709	-2.199218	0.734938
C	-3.855395	-1.262799	1.217375
C	-3.509719	0.086931	1.301657
C	-2.259066	0.507897	0.890079
C	1.361602	2.031920	-0.407981
C	1.516788	3.277575	-0.986674
C	0.514780	3.795855	-1.808694
C	-0.655692	3.071578	-2.040506
C	-0.836866	1.839140	-1.441355
H	0.404525	-1.684219	2.065271
H	2.358265	-3.154966	2.409115
H	4.198649	-3.181513	0.748671
H	4.091594	-1.733512	-1.260277
H	2.148205	-0.252038	-1.614367
H	-0.971796	-2.515456	-0.056304
H	-3.222321	-3.243864	0.653032
H	-4.843719	-1.586635	1.529987
H	-4.219298	0.806146	1.697960
H	-1.975004	1.550979	0.987064
H	2.123412	1.641623	0.259405
H	2.415170	3.855336	-0.794533
H	0.646863	4.769421	-2.271440
H	-1.421350	3.471299	-2.697651
H	-1.730304	1.258211	-1.647261

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	C19	1.415039
C1	C2	1.441051
C1	C15	1.414903
C2	C9	1.441084
C2	C3	1.441050
C3	C8	1.414898
C3	C4	1.414949
C4	H20	1.085395
C4	C5	1.382336
C5	H21	1.085289
C5	C6	1.395812
C6	H22	1.086010
C6	C7	1.395815
C7	C8	1.382372
C7	H23	1.085274
C8	H24	1.085418
C9	C10	1.414890
C9	C14	1.414976
C10	H25	1.085378
C10	C11	1.382365
C11	H26	1.085294
C11	C12	1.395746
C12	C13	1.395839
C12	H27	1.085993
C13	C14	1.382296
C13	H28	1.085278
C14	H29	1.085411
C15	C16	1.382253
C15	H30	1.085399
C16	H31	1.085272
C16	C17	1.395833
C17	H32	1.086007
C17	C18	1.395822
C18	C19	1.382284
C18	H33	1.085287
C19	H34	1.085406

Total SCF energy

	Value	Units
Total Energy	-732.62636200	Eh
Nuclear Repulsion	1268.31301951	Eh
Electronic Energy	-2000.93938150	Eh
One Electron Energy	-3488.77817013	Eh
Two Electron Energy	1487.83878863	Eh
Potential Energy	-1461.91428837	Eh
Kinetic Energy	729.28792638	Eh
Virial Ratio	2.00457766

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.00271	-0.00352	-0.00080
y	0.00076	0.00055	0.00131
z	0.00814	-0.00729	0.00085
μ [Debye]			0.00446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-732.626362	Eh
Final Single Point Energy	-732.63639109
Nuclear Repulsion	1268.31301951	Eh

Report data

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