indanofan_CONF3_octanol

Title:	indanofan_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367604
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_CONF3_octanol
Cl	-3.832383	-0.938490	-0.802814
O	0.672389	1.298980	-2.356254
O	0.916198	0.587320	2.506385
O	2.883214	-0.739268	-1.552375
C	0.532781	1.871720	-1.068857
C	1.788760	1.849660	-0.219589
C	2.163427	0.495007	0.419347
C	0.519529	2.706809	-2.272368
C	3.551375	0.614093	1.065989
C	-0.771626	1.585039	-0.390966
C	1.124967	0.050107	1.445072
C	2.122431	-0.619408	-0.623000
C	0.443758	-1.148979	0.927184
C	1.012465	-1.529063	-0.282644
C	4.046173	-0.646607	1.759914
C	-1.620149	0.598157	-0.881183
C	-1.132320	2.293744	0.751359
C	-0.633826	-1.834921	1.466110
C	0.516790	-2.606813	-1.000871
C	-2.795886	0.316949	-0.205359
C	-2.313196	1.999050	1.412188
C	-1.138119	-2.905886	0.745791
C	-0.570564	-3.286060	-0.473736
C	-3.154769	0.999764	0.944909
H	2.630591	2.164262	-0.841042
H	1.704323	2.591977	0.577871
H	-0.424425	3.102985	-2.636393
H	1.397112	3.295919	-2.527003
H	3.518469	1.439902	1.780962
H	4.260177	0.908743	0.288634
H	3.395077	-0.956583	2.578649
H	4.141685	-1.488276	1.071998
H	5.033522	-0.471242	2.188064
H	-1.358061	0.036679	-1.767558
H	-0.487757	3.073790	1.136276
H	-1.078534	-1.534497	2.405898
H	0.954543	-2.901892	-1.945737
H	-2.583612	2.547805	2.304713
H	-1.988714	-3.455882	1.126043
H	-0.992158	-4.123950	-1.013398
H	-4.070749	0.761794	1.468697

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	1.734187
O2	C8	1.418586
O2	C5	1.415949
O3	C11	1.207712
O4	C12	1.207019
C5	C8	1.464919
C5	C6	1.516320
C5	C10	1.497732
C6	H26	1.092752
C6	H25	1.092638
C6	C7	1.543923
C7	C12	1.526463
C7	C11	1.525925
C7	C9	1.535815
C8	H28	1.087217
C8	H27	1.086517
C9	H30	1.092474
C9	H29	1.092808
C9	C15	1.521749
C10	C17	1.391858
C10	C16	1.390770
C11	C13	1.473113
C12	C14	1.474903
C13	C18	1.386414
C13	C14	1.389811
C14	C19	1.386755
C15	H32	1.091218
C15	H33	1.090378
C15	H31	1.091026
C16	C20	1.384981
C16	H34	1.081484
C17	C21	1.384922
C17	H35	1.082633
C18	C22	1.385690
C18	H36	1.082230
C19	C23	1.386213
C19	H37	1.082345
C20	C24	1.384973
C21	C24	1.387504
C21	H38	1.082062
C22	H39	1.081942
C22	C23	1.397819
C23	H40	1.082144
C24	H41	1.081667

Solvation input


CPCM Dielectric	-0.03091696Eh
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	-1458.33052543	Eh
Nuclear Repulsion	2306.52727747	Eh
Electronic Energy	-3764.85780289	Eh
One Electron Energy	-6579.69630179	Eh
Two Electron Energy	2814.83849890	Eh
Potential Energy	-2911.68165241	Eh
Kinetic Energy	1453.35112698	Eh
Virial Ratio	2.00342615
Dispersion correction	-0.028637625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.64282	-19.31065	-0.66783
y	5.97040	-5.50903	0.46137
z	6.97270	-6.31823	0.65447
μ [Debye]			2.65029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.33052543	Eh
Final Single Point Energy	-1458.35916305
CPCM Dielectric	-0.03091696	Eh
Nuclear Repulsion	2306.52727747	Eh
Dispersion correction	-0.028637625	Eh

Report data

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