indanofan_CONF11_octanol

Title:	indanofan_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367618
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_CONF11_octanol
Cl	-3.644219	-0.863862	-0.170546
O	0.420624	3.695344	0.515964
O	1.540140	0.138664	2.685566
O	1.388321	-0.446630	-1.980563
C	0.450484	2.284529	0.365633
C	1.841213	1.728987	0.129087
C	1.990642	0.214344	0.292256
C	0.109582	2.893089	1.648113
C	3.493199	-0.183439	0.329840
C	-0.633030	1.727142	-0.501289
C	1.373741	-0.322516	1.581904
C	1.300283	-0.614160	-0.788293
C	0.564007	-1.509633	1.251213
C	0.526307	-1.683009	-0.125961
C	4.328172	0.282842	-0.852397
C	-1.563349	0.837141	0.018241
C	-0.669624	2.050496	-1.855112
C	-0.125538	-2.359241	2.102430
C	-0.200661	-2.711658	-0.703072
C	-2.502153	0.262503	-0.825375
C	-1.617800	1.473412	-2.681533
C	-0.852104	-3.392388	1.530147
C	-0.890883	-3.564769	0.144581
C	-2.538695	0.564704	-2.175190
H	2.154104	2.002644	-0.882438
H	2.536157	2.222310	0.813628
H	-0.925850	2.923596	1.977645
H	0.843622	2.902856	2.448801
H	3.569974	-1.270590	0.421810
H	3.911716	0.233086	1.249540
H	3.967794	-0.104282	-1.804207
H	4.371818	1.369247	-0.924295
H	5.352218	-0.070610	-0.727096
H	-1.553475	0.587841	1.071883
H	0.051685	2.744785	-2.267813
H	-0.101620	-2.222439	3.175890
H	-0.236970	-2.841816	-1.776965
H	-1.642796	1.721779	-3.734404
H	-1.406038	-4.073625	2.162729
H	-1.475277	-4.375624	-0.270143
H	-3.271463	0.106266	-2.825472

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	1.732574
O2	C8	1.422013
O2	C5	1.419116
O3	C11	1.207661
O4	C12	1.207197
C5	C8	1.459902
C5	C6	1.516149
C5	C10	1.495405
C6	C7	1.530718
C6	H25	1.093605
C6	H26	1.093120
C7	C9	1.554774
C7	C12	1.526630
C7	C11	1.527081
C8	H28	1.086283
C8	H27	1.087033
C9	H29	1.093732
C9	C15	1.520619
C9	H30	1.092931
C10	C17	1.392384
C10	C16	1.388347
C11	C13	1.474541
C12	C14	1.476537
C13	C14	1.388556
C13	C18	1.386318
C14	C19	1.385517
C15	H32	1.089656
C15	H33	1.090550
C15	H31	1.088889
C16	C20	1.386813
C16	H34	1.082779
C17	C21	1.383848
C17	H35	1.082888
C18	H36	1.082406
C18	C22	1.386650
C19	C23	1.386622
C19	H37	1.082361
C20	C24	1.383713
C21	H38	1.082057
C21	C24	1.389310
C22	C23	1.396786
C22	H39	1.082168
C23	H40	1.082127
C24	H41	1.081657

Solvation input


CPCM Dielectric	-0.02960347Eh
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	-1458.32920550	Eh
Nuclear Repulsion	2289.14624702	Eh
Electronic Energy	-3747.47545252	Eh
One Electron Energy	-6544.46500476	Eh
Two Electron Energy	2796.98955224	Eh
Potential Energy	-2911.67633041	Eh
Kinetic Energy	1453.34712491	Eh
Virial Ratio	2.00342800
Dispersion correction	-0.028038905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.37576	-20.45082	-0.07506
y	2.90057	-4.66820	-1.76763
z	-1.44933	1.55802	0.10870
μ [Debye]			4.50549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.3292055	Eh
Final Single Point Energy	-1458.35724441
CPCM Dielectric	-0.02960347	Eh
Nuclear Repulsion	2289.14624702	Eh
Dispersion correction	-0.028038905	Eh

Report data

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