indanofan_CONF39_gas

Title:	indanofan_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367631
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17ClO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
indanofan_CONF39_gas
Cl	-3.366520	1.311512	2.337964
O	0.937572	1.783312	-2.369110
O	0.675596	0.079811	2.390690
O	2.950272	-0.572062	-1.674114
C	0.551717	1.907000	-1.017186
C	1.679133	1.763035	-0.013413
C	2.062081	0.330428	0.407769
C	0.567860	3.065902	-1.916798
C	3.403562	0.377502	1.153764
C	-0.774643	1.292073	-0.692518
C	0.975448	-0.290529	1.286168
C	2.136931	-0.616469	-0.791473
C	0.383063	-1.426536	0.551527
C	1.053456	-1.616705	-0.648421
C	3.897192	-0.967314	1.668608
C	-1.398982	1.574542	0.517435
C	-1.386372	0.427229	-1.593626
C	-0.692884	-2.221422	0.911383
C	0.674340	-2.616511	-1.529612
C	-2.609033	0.974255	0.820999
C	-2.599445	-0.160436	-1.276643
C	-1.082347	-3.214514	0.027806
C	-0.404739	-3.411629	-1.177425
C	-3.220452	0.103474	-0.066453
H	2.567290	2.231943	-0.443803
H	1.441954	2.323969	0.895374
H	-0.374176	3.456319	-2.293365
H	1.370177	3.797267	-1.841488
H	3.299684	1.075038	1.988618
H	4.145910	0.803162	0.474284
H	4.851433	-0.843890	2.179920
H	3.206601	-1.413817	2.384332
H	4.057854	-1.681656	0.860646
H	-0.942643	2.244146	1.234432
H	-0.906225	0.203242	-2.535489
H	-1.215401	-2.056957	1.844228
H	1.202180	-2.761401	-2.462860
H	-3.064832	-0.842018	-1.975876
H	-1.924329	-3.849345	0.270647
H	-0.732104	-4.198539	-1.844327
H	-4.164563	-0.358751	0.186188

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.728789
O2	C8	1.409365
O2	C5	1.411340
O3	C11	1.202926
O4	C12	1.201062
C5	C8	1.467180
C5	C10	1.497590
C5	C6	1.516362
C6	C7	1.541560
C6	H25	1.092672
C6	H26	1.093981
C7	C9	1.535674
C7	C12	1.529836
C7	C11	1.529034
C8	H28	1.088246
C8	H27	1.087042
C9	H30	1.092685
C9	H29	1.092853
C9	C15	1.522257
C10	C16	1.390530
C10	C17	1.390742
C11	C13	1.476865
C12	C14	1.481504
C13	C18	1.385280
C13	C14	1.387612
C14	C19	1.385582
C15	H33	1.090367
C15	H31	1.089610
C15	H32	1.090203
C16	H34	1.081989
C16	C20	1.384456
C17	H35	1.080656
C17	C21	1.384693
C18	H36	1.081791
C18	C22	1.385143
C19	H37	1.081924
C19	C23	1.385879
C20	C24	1.385519
C21	C24	1.385589
C21	H38	1.081696
C22	C23	1.396635
C22	H39	1.082089
C23	H40	1.082198
C24	H41	1.081122

Total SCF energy

	Value	Units
Total Energy	-1458.30315276	Eh
Nuclear Repulsion	2299.55187406	Eh
Electronic Energy	-3757.85502682	Eh
One Electron Energy	-6564.90440987	Eh
Two Electron Energy	2807.04938305	Eh
Potential Energy	-2911.71445891	Eh
Kinetic Energy	1453.41130615	Eh
Virial Ratio	2.00336577
Dispersion correction	-0.028535900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.38862	-16.94469	-0.55607
y	-3.86202	3.43821	-0.42381
z	-4.81003	4.45174	-0.35829
μ [Debye]			1.99690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30315276	Eh
Final Single Point Energy	-1458.33168866
Nuclear Repulsion	2299.55187406	Eh
Dispersion correction	-0.028535900	Eh

Report data

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