indanofan_CONF9_octanol

Title:	indanofan_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367585
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_CONF9_octanol
Cl	-3.680897	-0.798244	0.012387
O	0.456726	3.719126	0.359893
O	1.439960	0.198048	2.657374
O	1.485176	-0.485005	-1.995373
C	0.478054	2.301479	0.290879
C	1.865330	1.727620	0.078475
C	1.998857	0.216732	0.286000
C	0.151733	2.984941	1.538752
C	3.496215	-0.187255	0.397783
C	-0.617752	1.697194	-0.528619
C	1.323558	-0.289104	1.558575
C	1.348515	-0.630143	-0.804825
C	0.525134	-1.481727	1.219208
C	0.541474	-1.681504	-0.154717
C	4.385127	0.249758	-0.755864
C	-1.562315	0.866713	0.060589
C	-0.658810	1.921257	-1.902212
C	-0.202344	-2.311452	2.058133
C	-0.169220	-2.716365	-0.741061
C	-2.520417	0.252420	-0.731582
C	-1.626656	1.306326	-2.677332
C	-0.912243	-3.351215	1.476853
C	-0.898293	-3.549232	0.094286
C	-2.562751	0.457678	-2.099636
H	2.187707	1.967446	-0.938672
H	2.559673	2.236081	0.752308
H	-0.880365	3.042271	1.875015
H	0.893162	3.035548	2.331199
H	3.563734	-1.272359	0.517191
H	3.875436	0.248481	1.325663
H	5.404391	-0.090570	-0.568744
H	4.075822	-0.170288	-1.711897
H	4.424251	1.334013	-0.859413
H	-1.549183	0.694429	1.129523
H	0.073633	2.567733	-2.369477
H	-0.220886	-2.153866	3.128837
H	-0.164000	-2.866458	-1.812969
H	-1.655292	1.477958	-3.745355
H	-1.494389	-4.017702	2.099746
H	-1.470981	-4.364567	-0.327938
H	-3.311462	-0.029342	-2.709925

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	1.733234
O2	C8	1.421885
O2	C5	1.419486
O3	C11	1.207570
O4	C12	1.207123
C5	C8	1.459724
C5	C6	1.516234
C5	C10	1.495837
C6	C7	1.530908
C6	H25	1.093632
C6	H26	1.093021
C7	C9	1.554922
C7	C12	1.526447
C7	C11	1.526875
C8	H28	1.086393
C8	H27	1.087008
C9	H29	1.093740
C9	H30	1.092994
C9	C15	1.520541
C10	C17	1.392353
C10	C16	1.388907
C11	C13	1.474788
C12	C14	1.476251
C13	C14	1.388470
C13	C18	1.386168
C14	C19	1.385577
C15	H33	1.089891
C15	H31	1.090750
C15	H32	1.089086
C16	C20	1.386669
C16	H34	1.082808
C17	C21	1.384080
C17	H35	1.082931
C18	H36	1.082397
C18	C22	1.386705
C19	C23	1.386730
C19	H37	1.082378
C20	C24	1.384014
C21	H38	1.082105
C21	C24	1.389320
C22	C23	1.396745
C22	H39	1.082171
C23	H40	1.082135
C24	H41	1.081762

Solvation input


CPCM Dielectric	-0.02943023Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.32898112	Eh
Nuclear Repulsion	2291.48139810	Eh
Electronic Energy	-3749.81037922	Eh
One Electron Energy	-6549.14279547	Eh
Two Electron Energy	2799.33241625	Eh
Potential Energy	-2911.67211848	Eh
Kinetic Energy	1453.34313736	Eh
Virial Ratio	2.00343060
Dispersion correction	-0.028152577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.60738	-20.68358	-0.07620
y	2.58881	-4.37628	-1.78747
z	-1.71993	1.84968	0.12975
μ [Debye]			4.55946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32898112	Eh
Final Single Point Energy	-1458.3571337
CPCM Dielectric	-0.02943023	Eh
Nuclear Repulsion	2291.4813981	Eh
Dispersion correction	-0.028152577	Eh

Report data

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