indanofan_CONF20_water

Title:	indanofan_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367577
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_CONF20_water
Cl	-3.656180	-0.818210	0.153740
O	0.492627	3.691724	0.384402
O	1.665293	0.083219	2.474504
O	1.311875	-0.412087	-2.190403
C	0.507184	2.276704	0.250802
C	1.875488	1.712496	-0.075468
C	2.018175	0.194933	0.063624
C	0.270291	2.901978	1.548248
C	3.503677	-0.237051	-0.095019
C	-0.648677	1.711604	-0.510644
C	1.463541	-0.362705	1.367588
C	1.255503	-0.599637	-0.997334
C	0.625341	-1.535054	1.053340
C	0.491946	-1.663044	-0.323250
C	4.486397	0.350799	0.904830
C	-1.543205	0.850965	0.111954
C	-0.801853	2.006273	-1.862715
C	-0.027750	-2.396482	1.920763
C	-0.297116	-2.654459	-0.883790
C	-2.564847	0.276605	-0.628478
C	-1.834628	1.432843	-2.584512
C	-0.817787	-3.391993	1.365202
C	-0.952991	-3.517625	-0.019229
C	-2.722382	0.554478	-1.975164
H	2.140765	1.983246	-1.102273
H	2.604182	2.202079	0.572063
H	-0.735436	2.940725	1.957148
H	1.066816	2.919853	2.286253
H	3.808308	0.042821	-1.106270
H	3.556070	-1.328058	-0.048130
H	5.479611	-0.048686	0.698116
H	4.557140	1.435340	0.831765
H	4.246017	0.094702	1.935584
H	-1.440476	0.623625	1.165676
H	-0.107066	2.674883	-2.355270
H	0.067365	-2.295836	2.993910
H	-0.407013	-2.749222	-1.956065
H	-1.953492	1.661406	-3.635150
H	-1.345131	-4.081050	2.011238
H	-1.582882	-4.300851	-0.419156
H	-3.522649	0.101409	-2.544245

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	1.732482
O2	C8	1.423963
O2	C5	1.421388
O3	C11	1.210295
O4	C12	1.209035
C5	C8	1.459607
C5	C6	1.515598
C5	C10	1.495043
C6	C7	1.530589
C6	H25	1.094535
C6	H26	1.090863
C7	C11	1.522794
C7	C9	1.555151
C7	C12	1.529262
C8	H28	1.086012
C8	H27	1.086364
C9	H30	1.093270
C9	H29	1.092592
C9	C15	1.520199
C10	C17	1.392260
C10	C16	1.388707
C11	C13	1.475037
C12	C14	1.472495
C13	C14	1.388948
C13	C18	1.386005
C14	C19	1.385542
C15	H33	1.088955
C15	H32	1.089299
C15	H31	1.090318
C16	C20	1.386319
C16	H34	1.082851
C17	C21	1.384354
C17	H35	1.082764
C18	H36	1.082045
C18	C22	1.387029
C19	C23	1.386612
C19	H37	1.082049
C20	C24	1.384050
C21	H38	1.081762
C21	C24	1.389582
C22	H39	1.081783
C22	C23	1.396679
C23	H40	1.081733
C24	H41	1.081458

Solvation input


CPCM Dielectric	-0.03609739Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.32070737	Eh
Nuclear Repulsion	2292.00268210	Eh
Electronic Energy	-3750.32338947	Eh
One Electron Energy	-6550.26029663	Eh
Two Electron Energy	2799.93690716	Eh
Potential Energy	-2911.67311884	Eh
Kinetic Energy	1453.35241147	Eh
Virial Ratio	2.00341851
Dispersion correction	-0.028221918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.63555	-20.77986	-0.14431
y	2.83944	-4.76676	-1.92732
z	0.96648	-0.83487	0.13161
μ [Debye]			4.92394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32070737	Eh
Final Single Point Energy	-1458.34892929
CPCM Dielectric	-0.03609739	Eh
Nuclear Repulsion	2292.0026821	Eh
Dispersion correction	-0.028221918	Eh

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