indanofan_CONF7_octanol

Title:	indanofan_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367591
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_CONF7_octanol
Cl	-3.786595	-0.541467	0.463211
O	0.513002	3.711412	-0.166536
O	1.191701	0.383888	2.567926
O	1.882880	-0.679020	-1.965914
C	0.539336	2.307363	0.040439
C	1.931577	1.714462	-0.067134
C	2.046727	0.228603	0.292808
C	0.227641	3.219959	1.136134
C	3.514177	-0.137948	0.639916
C	-0.567542	1.548755	-0.623460
C	1.198104	-0.173509	1.496322
C	1.544027	-0.703320	-0.806984
C	0.400703	-1.359619	1.131642
C	0.591785	-1.657804	-0.211009
C	4.547663	0.218286	-0.416218
C	-1.570280	0.954696	0.134498
C	-0.571782	1.394950	-2.007165
C	-0.476471	-2.092926	1.913957
C	-0.093624	-2.694520	-0.823185
C	-2.549996	0.203748	-0.495008
C	-1.560686	0.644818	-2.621658
C	-1.159965	-3.136459	1.307538
C	-0.972936	-3.432283	-0.044279
C	-2.556518	0.036387	-1.869906
H	2.294285	1.850562	-1.090009
H	2.603038	2.288747	0.575991
H	-0.798586	3.345908	1.471742
H	0.980559	3.419423	1.894132
H	3.572800	-1.207225	0.862247
H	3.759304	0.382670	1.569117
H	5.539145	-0.058655	-0.055009
H	4.388926	-0.305971	-1.357767
H	4.570044	1.287722	-0.625433
H	-1.581612	1.066466	1.211315
H	0.204611	1.853653	-2.606784
H	-0.631739	-1.856409	2.958805
H	0.046922	-2.919750	-1.872594
H	-1.559845	0.525363	-3.697232
H	-1.856627	-3.728756	1.886204
H	-1.528802	-4.247423	-0.488920
H	-3.323900	-0.553804	-2.351970

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	1.732832
O2	C8	1.421234
O2	C5	1.419467
O3	C11	1.207919
O4	C12	1.207696
C5	C8	1.459634
C5	C6	1.517049
C5	C10	1.497140
C6	C7	1.533165
C6	H25	1.093779
C6	H26	1.092828
C7	C9	1.551855
C7	C11	1.526532
C7	C12	1.526673
C8	H28	1.086845
C8	H27	1.087032
C9	H29	1.093719
C9	C15	1.520005
C9	H30	1.092952
C10	C16	1.390284
C10	C17	1.392233
C11	C13	1.475024
C12	C14	1.474107
C13	C14	1.388574
C13	C18	1.385348
C14	C19	1.385397
C15	H31	1.090965
C15	H32	1.089292
C15	H33	1.089938
C16	H34	1.082661
C16	C20	1.385657
C17	H35	1.082930
C17	C21	1.385002
C18	H36	1.082477
C18	C22	1.387036
C19	C23	1.387148
C19	H37	1.082470
C20	C24	1.385062
C21	C24	1.388165
C21	H38	1.082187
C22	H39	1.082131
C22	C23	1.396389
C23	H40	1.082195
C24	H41	1.081474

Solvation input


CPCM Dielectric	-0.02896528Eh
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	-1458.32823215	Eh
Nuclear Repulsion	2305.38513950	Eh
Electronic Energy	-3763.71337165	Eh
One Electron Energy	-6576.86852069	Eh
Two Electron Energy	2813.15514905	Eh
Potential Energy	-2911.68330768	Eh
Kinetic Energy	1453.35507553	Eh
Virial Ratio	2.00342185
Dispersion correction	-0.028889319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.05988	-21.29945	-0.23957
y	1.78109	-3.53578	-1.75470
z	-2.17917	2.38745	0.20828
μ [Debye]			4.53249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32823215	Eh
Final Single Point Energy	-1458.35712147
CPCM Dielectric	-0.02896528	Eh
Nuclear Repulsion	2305.3851395	Eh
Dispersion correction	-0.028889319	Eh

Report data

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