indanofan_CONF77_octanol

Title:	indanofan_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367587
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_CONF77_octanol
Cl	-2.855640	0.717940	-3.561102
O	0.336177	3.508750	0.078856
O	2.167857	0.494144	2.591326
O	0.776544	-1.100734	-1.612062
C	0.383145	2.098532	0.236950
C	1.685602	1.481208	-0.232693
C	1.939010	0.037522	0.209220
C	0.363264	2.982555	1.398993
C	3.411453	-0.368907	-0.077302
C	-0.868773	1.385620	-0.165932
C	1.718396	-0.189066	1.702956
C	1.016858	-0.994824	-0.433834
C	0.891470	-1.398192	1.873895
C	0.485895	-1.868027	0.632216
C	3.875780	-0.194904	-1.514576
C	-1.258298	1.408535	-1.502587
C	-1.614523	0.662254	0.755251
C	0.490719	-2.021381	3.045898
C	-0.335826	-2.977320	0.514971
C	-2.375070	0.694280	-1.895177
C	-2.732621	-0.050870	0.343839
C	-0.332375	-3.131574	2.934340
C	-0.741368	-3.603073	1.684204
C	-3.119307	-0.045275	-0.985906
H	1.710937	1.520458	-1.325196
H	2.513804	2.101966	0.119189
H	-0.551278	3.105608	1.973430
H	1.278937	3.156772	1.957138
H	3.558375	-1.408489	0.229563
H	4.042273	0.236726	0.578195
H	4.915973	-0.512469	-1.594563
H	3.301244	-0.792646	-2.220518
H	3.833347	0.844402	-1.838727
H	-0.684444	1.968313	-2.230714
H	-1.323286	0.649161	1.798119
H	0.802425	-1.653543	4.015001
H	-0.658034	-3.339216	-0.452818
H	-3.305817	-0.620369	1.063386
H	-0.668616	-3.642080	3.827318
H	-1.388209	-4.469161	1.632653
H	-3.988074	-0.603377	-1.308334

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	1.734017
O2	C5	1.419829
O2	C8	1.421400
O3	C11	1.207474
O4	C12	1.207141
C5	C6	1.515931
C5	C10	1.495947
C5	C8	1.460218
C6	C7	1.530925
C6	H26	1.093197
C6	H25	1.093501
C7	C11	1.526846
C7	C12	1.526310
C7	C9	1.554145
C8	H27	1.086971
C8	H28	1.086432
C9	C15	1.520406
C9	H29	1.093839
C9	H30	1.092887
C10	C17	1.388517
C10	C16	1.392444
C11	C13	1.474792
C12	C14	1.476776
C13	C14	1.388165
C13	C18	1.386563
C14	C19	1.385461
C15	H33	1.089510
C15	H32	1.088917
C15	H31	1.090526
C16	H34	1.082972
C16	C20	1.382558
C17	H35	1.082850
C17	C21	1.388506
C18	H36	1.082417
C18	C22	1.386527
C19	H37	1.082313
C19	C23	1.386772
C20	C24	1.388382
C21	H38	1.081957
C21	C24	1.384839
C22	H39	1.082166
C22	C23	1.397293
C23	H40	1.082206
C24	H41	1.081755

Solvation input


CPCM Dielectric	-0.03114679Eh
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	-1458.32912117	Eh
Nuclear Repulsion	2253.62999864	Eh
Electronic Energy	-3711.95911981	Eh
One Electron Energy	-6473.37900032	Eh
Two Electron Energy	2761.41988052	Eh
Potential Energy	-2911.67175038	Eh
Kinetic Energy	1453.34262921	Eh
Virial Ratio	2.00343105
Dispersion correction	-0.026933168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.47003	-16.64480	-0.17477
y	-3.95926	1.79398	-2.16527
z	10.66213	-8.67387	1.98825
μ [Debye]			7.48520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32912117	Eh
Final Single Point Energy	-1458.35605434
CPCM Dielectric	-0.03114679	Eh
Nuclear Repulsion	2253.62999864	Eh
Dispersion correction	-0.026933168	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License