indanofan_CONF14_gas

Title:	indanofan_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367647
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_CONF14_gas
Cl	-3.891364	-0.809051	-0.637526
O	0.685577	1.155221	-2.287799
O	0.877815	0.278834	2.472515
O	2.951251	-0.918509	-1.579565
C	0.610939	1.741974	-1.007611
C	1.877360	1.651482	-0.177048
C	2.198407	0.266694	0.415317
C	0.620547	2.562489	-2.224149
C	3.595764	0.258113	1.065025
C	-0.696332	1.547596	-0.303571
C	1.115602	-0.197461	1.393233
C	2.155352	-0.800105	-0.688433
C	0.411932	-1.347009	0.785414
C	0.995800	-1.679327	-0.427111
C	3.864042	1.345415	2.096989
C	-1.603033	0.602689	-0.767974
C	-1.006122	2.297145	0.825957
C	-0.705453	-2.019073	1.256724
C	0.481504	-2.697111	-1.216142
C	-2.789818	0.404312	-0.083434
C	-2.201094	2.093360	1.492843
C	-1.231311	-3.025855	0.466031
C	-0.644054	-3.361065	-0.757653
C	-3.103238	1.139411	1.047110
H	2.725693	1.947049	-0.800584
H	1.820596	2.376556	0.637592
H	-0.306767	3.014487	-2.566306
H	1.525183	3.095365	-2.508824
H	4.327374	0.333877	0.256823
H	3.758419	-0.721298	1.524279
H	4.860733	1.210707	2.517614
H	3.840371	2.342905	1.657427
H	3.150882	1.321013	2.917742
H	-1.373766	0.008037	-1.641453
H	-0.308320	3.035058	1.199576
H	-1.160549	-1.742568	2.198135
H	0.940367	-2.948426	-2.162961
H	-2.432154	2.674748	2.374993
H	-2.115817	-3.557276	0.790252
H	-1.082674	-4.150011	-1.354156
H	-4.033242	0.968890	1.571271

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	1.729934
O2	C5	1.410224
O2	C8	1.410207
O3	C11	1.203432
O4	C12	1.200663
C5	C6	1.517184
C5	C8	1.467413
C5	C10	1.497469
C6	H26	1.092059
C6	H25	1.093538
C6	C7	1.540002
C7	C9	1.541039
C7	C11	1.531087
C7	C12	1.535636
C8	H28	1.087825
C8	H27	1.086869
C9	H30	1.093900
C9	H29	1.092787
C9	C15	1.522875
C10	C17	1.390549
C10	C16	1.389470
C11	C13	1.478532
C12	C14	1.478473
C13	C18	1.386489
C13	C14	1.386201
C14	C19	1.386706
C15	H31	1.090167
C15	H32	1.090303
C15	H33	1.087579
C16	C20	1.384344
C16	H34	1.081268
C17	C21	1.383555
C17	H35	1.082143
C18	C22	1.383955
C18	H36	1.081583
C19	C23	1.384893
C19	H37	1.081749
C20	C24	1.384461
C21	C24	1.386564
C21	H38	1.081476
C22	H39	1.081609
C22	C23	1.398084
C23	H40	1.081961
C24	H41	1.081078

Total SCF energy

	Value	Units
Total Energy	-1458.30196785	Eh
Nuclear Repulsion	2301.33880648	Eh
Electronic Energy	-3759.64077434	Eh
One Electron Energy	-6568.62818002	Eh
Two Electron Energy	2808.98740568	Eh
Potential Energy	-2911.71071694	Eh
Kinetic Energy	1453.40874909	Eh
Virial Ratio	2.00336672
Dispersion correction	-0.028289105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.72740	-19.15170	-0.42430
y	9.80809	-9.40392	0.40417
z	7.03434	-6.69193	0.34241
μ [Debye]			1.72511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30196785	Eh
Final Single Point Energy	-1458.33025696
Nuclear Repulsion	2301.33880648	Eh
Dispersion correction	-0.028289105	Eh

Report data

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