indanofan_CONF28_octanol

Title:	indanofan_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367605
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_CONF28_octanol
Cl	-3.732020	-0.878260	-1.228609
O	0.846103	1.501800	-2.243505
O	0.858023	0.504330	2.651333
O	2.662525	-0.843035	-1.490575
C	0.646414	1.902750	-0.899956
C	1.858719	1.756180	-0.000063
C	2.116065	0.349243	0.571355
C	0.702019	2.888285	-1.982204
C	3.481650	0.277661	1.293950
C	-0.697410	1.553486	-0.339032
C	1.045998	-0.044433	1.592106
C	1.980157	-0.730421	-0.500854
C	0.317267	-1.217107	1.083513
C	0.862001	-1.619504	-0.128307
C	4.717733	0.605175	0.470588
C	-1.508718	0.625776	-0.983913
C	-1.139430	2.150567	0.837597
C	-0.779564	-1.861442	1.633766
C	0.326224	-2.683865	-0.836822
C	-2.734172	0.294599	-0.430245
C	-2.369779	1.808477	1.374363
C	-1.323769	-2.920405	0.923946
C	-0.777310	-3.326285	-0.296384
C	-3.178574	0.870747	0.748519
H	2.733161	2.068324	-0.572975
H	1.778160	2.455292	0.836809
H	-0.218177	3.344910	-2.336449
H	1.596750	3.491925	-2.113866
H	3.593058	-0.723949	1.719321
H	3.429856	0.963592	2.143329
H	5.598511	0.524479	1.109180
H	4.862714	-0.076799	-0.365487
H	4.704129	1.622311	0.078847
H	-1.183471	0.152607	-1.900200
H	-0.521200	2.881987	1.342775
H	-1.206555	-1.541460	2.575318
H	0.745205	-2.997006	-1.784388
H	-2.706665	2.273772	2.291369
H	-2.188606	-3.440706	1.314059
H	-1.228972	-4.153894	-0.827463
H	-4.136541	0.600620	1.171877

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	1.734556
O2	C5	1.416249
O2	C8	1.418231
O3	C11	1.207658
O4	C12	1.207417
C5	C6	1.516896
C5	C8	1.464798
C5	C10	1.497493
C6	H26	1.093436
C6	H25	1.091014
C6	C7	1.540200
C7	C9	1.546638
C7	C11	1.530345
C7	C12	1.527671
C8	H28	1.087318
C8	H27	1.086626
C9	H29	1.093881
C9	H30	1.092991
C9	C15	1.520885
C10	C17	1.391525
C10	C16	1.390949
C11	C13	1.471353
C12	C14	1.476324
C13	C18	1.385996
C13	C14	1.388224
C14	C19	1.386331
C15	H31	1.090909
C15	H33	1.090051
C15	H32	1.088637
C16	C20	1.384906
C16	H34	1.081322
C17	C21	1.385244
C17	H35	1.082769
C18	C22	1.386148
C18	H36	1.082234
C19	C23	1.386566
C19	H37	1.082351
C20	C24	1.385252
C21	H38	1.082077
C21	C24	1.387504
C22	H39	1.082056
C22	C23	1.397341
C23	H40	1.082118
C24	H41	1.081620

Solvation input


CPCM Dielectric	-0.03112437Eh
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	-1458.32771654	Eh
Nuclear Repulsion	2301.53643695	Eh
Electronic Energy	-3759.86415349	Eh
One Electron Energy	-6569.73702579	Eh
Two Electron Energy	2809.87287230	Eh
Potential Energy	-2911.67261847	Eh
Kinetic Energy	1453.34490194	Eh
Virial Ratio	2.00342851
Dispersion correction	-0.028404252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.93318	-20.54338	-0.61021
y	8.04676	-7.71346	0.33330
z	6.30647	-5.37201	0.93445
μ [Debye]			2.96056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32771654	Eh
Final Single Point Energy	-1458.35612079
CPCM Dielectric	-0.03112437	Eh
Nuclear Repulsion	2301.53643695	Eh
Dispersion correction	-0.028404252	Eh

Report data

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