indanofan_CONF72_octanol

Title:	indanofan_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367589
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_CONF72_octanol
Cl	-2.780724	-0.065741	-3.268745
O	0.372212	3.546033	-0.238026
O	1.901681	0.641015	2.556323
O	1.058321	-1.131763	-1.720083
C	0.452883	2.169278	0.101704
C	1.745730	1.511192	-0.343559
C	1.970325	0.089694	0.186415
C	0.483571	3.198614	1.136096
C	3.470085	-0.301639	0.096017
C	-0.804258	1.388583	-0.122813
C	1.563806	-0.079180	1.647842
C	1.134247	-0.970601	-0.525919
C	0.700577	-1.270232	1.759368
C	0.445706	-1.783499	0.494702
C	4.096677	-0.199460	-1.285116
C	-1.192097	1.092439	-1.426659
C	-1.561653	0.913907	0.941812
C	0.129411	-1.830107	2.890921
C	-0.391635	-2.872558	0.314106
C	-2.314812	0.313935	-1.642714
C	-2.687231	0.136583	0.707915
C	-0.708152	-2.921774	2.716085
C	-0.967322	-3.435642	1.443201
C	-3.070344	-0.175264	-0.586605
H	1.770704	1.483127	-1.436524
H	2.582368	2.141543	-0.032136
H	-0.396701	3.393031	1.743041
H	1.428089	3.447769	1.612221
H	3.596186	-1.319029	0.477555
H	4.009443	0.354377	0.783914
H	5.154613	-0.456005	-1.215973
H	3.646709	-0.881946	-2.004264
H	4.038070	0.809714	-1.693046
H	-0.611549	1.456163	-2.265363
H	-1.270519	1.140065	1.959770
H	0.322082	-1.428186	3.877282
H	-0.597463	-3.266615	-0.672699
H	-3.269577	-0.236036	1.540176
H	-1.174702	-3.382867	3.576763
H	-1.631483	-4.283834	1.341036
H	-3.943813	-0.786667	-0.769115

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	1.733553
O2	C5	1.420345
O2	C8	1.421729
O3	C11	1.207550
O4	C12	1.207380
C5	C8	1.459603
C5	C6	1.517495
C5	C10	1.496762
C6	C7	1.533614
C6	H26	1.092836
C6	H25	1.093610
C7	C9	1.552609
C7	C11	1.526285
C7	C12	1.526654
C8	H28	1.086686
C8	H27	1.086765
C9	H29	1.093872
C9	C15	1.520061
C9	H30	1.092916
C10	C17	1.390105
C10	C16	1.392169
C11	C13	1.475197
C12	C14	1.475317
C13	C14	1.388446
C13	C18	1.385678
C14	C19	1.385570
C15	H32	1.088776
C15	H31	1.090791
C15	H33	1.090080
C16	H34	1.082938
C16	C20	1.383198
C17	H35	1.082656
C17	C21	1.387756
C18	H36	1.082391
C18	C22	1.387017
C19	C23	1.386843
C19	H37	1.082326
C20	C24	1.387628
C21	C24	1.385571
C21	H38	1.081957
C22	H39	1.082147
C22	C23	1.396948
C23	H40	1.082117
C24	H41	1.081698

Solvation input


CPCM Dielectric	-0.03064179Eh
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	-1458.32833120	Eh
Nuclear Repulsion	2280.02214955	Eh
Electronic Energy	-3738.35048075	Eh
One Electron Energy	-6526.20661675	Eh
Two Electron Energy	2787.85613600	Eh
Potential Energy	-2911.67517849	Eh
Kinetic Energy	1453.34684729	Eh
Virial Ratio	2.00342759
Dispersion correction	-0.027916745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.65610	-16.95568	-0.29958
y	-0.89724	-0.93603	-1.83328
z	10.68144	-8.60779	2.07366
μ [Debye]			7.07639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.3283312	Eh
Final Single Point Energy	-1458.35624794
CPCM Dielectric	-0.03064179	Eh
Nuclear Repulsion	2280.02214955	Eh
Dispersion correction	-0.027916745	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License