indanofan_CONF40_water

Title:	indanofan_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367565
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_CONF40_water
Cl	-2.707675	-0.711373	-3.002554
O	0.342159	3.636090	-0.835340
O	1.817238	1.016548	2.352336
O	1.278323	-1.162183	-1.786577
C	0.455237	2.339139	-0.265395
C	1.748843	1.636158	-0.632151
C	1.990770	0.276373	0.043591
C	0.501868	3.531963	0.574667
C	3.502993	-0.037108	-0.020332
C	-0.787833	1.506659	-0.301026
C	1.516105	0.223857	1.489329
C	1.218255	-0.863654	-0.615805
C	0.628160	-0.942805	1.649859
C	0.435605	-1.559079	0.418866
C	3.925142	-1.379390	0.555877
C	-1.172973	0.914129	-1.500794
C	-1.521195	1.256911	0.853287
C	-0.008925	-1.404239	2.790840
C	-0.407366	-2.650979	0.282774
C	-2.262848	0.062307	-1.517820
C	-2.618176	0.408386	0.815987
C	-0.847987	-2.500863	2.660630
C	-1.048007	-3.114782	1.421917
C	-2.994492	-0.202146	-0.369551
H	1.782571	1.481984	-1.714711
H	2.583029	2.297772	-0.389624
H	-0.361206	3.823644	1.166211
H	1.458033	3.866043	0.967579
H	4.022266	0.767975	0.503632
H	3.804072	0.029303	-1.068432
H	5.006548	-1.485625	0.474313
H	3.672726	-1.477527	1.612798
H	3.480515	-2.223090	0.026358
H	-0.611252	1.099091	-2.407910
H	-1.225555	1.707158	1.792220
H	0.134703	-0.924019	3.749721
H	-0.566428	-3.122205	-0.678282
H	-3.179089	0.209566	1.719065
H	-1.363351	-2.887174	3.529781
H	-1.716127	-3.962819	1.353384
H	-3.840201	-0.875699	-0.396861

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	1.732307
O2	C5	1.421164
O2	C8	1.422838
O3	C11	1.209885
O4	C12	1.209725
C5	C6	1.517270
C5	C8	1.459694
C5	C10	1.496501
C6	C7	1.537586
C6	H25	1.094003
C6	H26	1.091979
C7	C11	1.522571
C7	C12	1.526841
C7	C9	1.545696
C8	H28	1.086389
C8	H27	1.086231
C9	H30	1.092507
C9	C15	1.520509
C9	H29	1.091944
C10	C16	1.392432
C10	C17	1.390191
C11	C13	1.474895
C12	C14	1.471972
C13	C14	1.390041
C13	C18	1.385870
C14	C19	1.386134
C15	H31	1.089669
C15	H32	1.091067
C15	H33	1.090831
C16	C20	1.383372
C16	H34	1.082867
C17	C21	1.387355
C17	H35	1.082460
C18	H36	1.081986
C18	C22	1.386926
C19	C23	1.386788
C19	H37	1.082120
C20	C24	1.386997
C21	C24	1.385591
C21	H38	1.081528
C22	C23	1.396895
C22	H39	1.081785
C23	H40	1.081780
C24	H41	1.081500

Solvation input


CPCM Dielectric	-0.03724417Eh
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	-1458.32098257	Eh
Nuclear Repulsion	2305.68755256	Eh
Electronic Energy	-3764.00853514	Eh
One Electron Energy	-6577.55477643	Eh
Two Electron Energy	2813.54624129	Eh
Potential Energy	-2911.68421965	Eh
Kinetic Energy	1453.36323708	Eh
Virial Ratio	2.00341122
Dispersion correction	-0.029175508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.98971	-16.50907	-0.51935
y	-0.51904	-1.01391	-1.53294
z	13.64658	-11.26795	2.37863
μ [Debye]			7.31294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32098257	Eh
Final Single Point Energy	-1458.35015808
CPCM Dielectric	-0.03724417	Eh
Nuclear Repulsion	2305.68755256	Eh
Dispersion correction	-0.029175508	Eh

Report data

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