indanofan_CONF2_gas

Title:	indanofan_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367643
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_CONF2_gas
Cl	-3.910939	-0.906260	-0.729941
O	0.647819	1.115997	-2.304852
O	0.933104	0.538744	2.514532
O	3.038084	-0.790913	-1.462410
C	0.519303	1.772466	-1.062640
C	1.785781	1.809766	-0.227533
C	2.206806	0.484056	0.440975
C	0.492834	2.517043	-2.327684
C	3.574748	0.668670	1.104107
C	-0.784659	1.537961	-0.363926
C	1.151999	0.025978	1.448586
C	2.217844	-0.639439	-0.598489
C	0.460261	-1.147906	0.878121
C	1.058302	-1.516114	-0.318982
C	4.104251	-0.565331	1.821902
C	-1.661375	0.568059	-0.836918
C	-1.126621	2.277798	0.762455
C	-0.657146	-1.811434	1.361327
C	0.551594	-2.557390	-1.081232
C	-2.849114	0.337779	-0.165491
C	-2.322310	2.039790	1.417891
C	-1.173072	-2.843667	0.597386
C	-0.576628	-3.210174	-0.612654
C	-3.194031	1.062999	0.962854
H	2.611726	2.124619	-0.870347
H	1.692681	2.569560	0.552988
H	-0.457156	2.886881	-2.704456
H	1.364981	3.089382	-2.636037
H	3.499937	1.498882	1.810857
H	4.284427	0.973820	0.331483
H	4.231940	-1.408999	1.143418
H	5.080561	-0.355004	2.257756
H	3.451607	-0.879268	2.636648
H	-1.404683	-0.023177	-1.704901
H	-0.455015	3.035010	1.144851
H	-1.121121	-1.507984	2.290030
H	1.017281	-2.834157	-2.017559
H	-2.577037	2.614114	2.298169
H	-2.058051	-3.368945	0.930061
H	-1.009753	-4.015619	-1.190782
H	-4.124386	0.867132	1.477508

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	1.730234
O2	C5	1.410872
O2	C8	1.409777
O3	C11	1.202948
O4	C12	1.200874
C5	C6	1.517485
C5	C8	1.468139
C5	C10	1.497835
C6	C7	1.543267
C6	H25	1.092944
C6	H26	1.093237
C7	C9	1.531369
C7	C12	1.530637
C7	C11	1.528965
C8	H27	1.086839
C8	H28	1.087793
C9	H30	1.092570
C9	H29	1.092861
C9	C15	1.522617
C10	C16	1.390346
C10	C17	1.390335
C11	C13	1.477138
C12	C14	1.480277
C13	C18	1.386490
C13	C14	1.387907
C14	C19	1.386374
C15	H31	1.090147
C15	H32	1.089673
C15	H33	1.090097
C16	H34	1.081131
C16	C20	1.383679
C17	C21	1.384166
C17	H35	1.081966
C18	C22	1.383940
C18	H36	1.081593
C19	H37	1.081745
C19	C23	1.385127
C20	C24	1.384946
C21	C24	1.386029
C21	H38	1.081491
C22	H39	1.081563
C22	C23	1.397952
C23	H40	1.081929
C24	H41	1.081107

Total SCF energy

	Value	Units
Total Energy	-1458.30416672	Eh
Nuclear Repulsion	2308.76316716	Eh
Electronic Energy	-3767.06733388	Eh
One Electron Energy	-6583.41649119	Eh
Two Electron Energy	2816.34915730	Eh
Potential Energy	-2911.71907814	Eh
Kinetic Energy	1453.41491142	Eh
Virial Ratio	2.00336398
Dispersion correction	-0.028719610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.70304	-19.20916	-0.50613
y	6.31002	-5.88471	0.42531
z	6.42806	-6.17122	0.25684
μ [Debye]			1.80274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30416672	Eh
Final Single Point Energy	-1458.33288633
Nuclear Repulsion	2308.76316716	Eh
Dispersion correction	-0.028719610	Eh

Report data

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