indanofan_CONF12_water

Title:	indanofan_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367581
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_CONF12_water
Cl	-3.749605	-0.542514	0.531941
O	0.527119	3.715941	-0.262118
O	1.139357	0.431613	2.544047
O	1.930356	-0.711980	-1.954293
C	0.549775	2.317183	-0.010020
C	1.940795	1.715206	-0.096169
C	2.041787	0.234206	0.291452
C	0.242684	3.263780	1.057420
C	3.500053	-0.131286	0.678656
C	-0.556072	1.534642	-0.645170
C	1.166586	-0.146745	1.481806
C	1.561560	-0.715108	-0.802185
C	0.372953	-1.334841	1.120135
C	0.592754	-1.655779	-0.213704
C	4.556972	0.205320	-0.360933
C	-1.556923	0.969879	0.137044
C	-0.553605	1.316075	-2.020214
C	-0.527839	-2.049129	1.893010
C	-0.086340	-2.697388	-0.824808
C	-2.523547	0.175698	-0.459012
C	-1.531631	0.525104	-2.600978
C	-1.206822	-3.095705	1.286611
C	-0.990783	-3.414556	-0.055358
C	-2.522053	-0.060198	-1.823729
H	2.311986	1.830090	-1.118090
H	2.609830	2.294471	0.544215
H	-0.782012	3.403661	1.389325
H	0.999522	3.483777	1.804853
H	3.548402	-1.196660	0.918749
H	3.724984	0.405813	1.602907
H	4.589567	1.271772	-0.583486
H	5.537424	-0.073299	0.025626
H	4.414588	-0.331957	-1.296363
H	-1.573831	1.133018	1.206915
H	0.221292	1.753370	-2.637455
H	-0.705116	-1.796388	2.929980
H	0.076246	-2.941866	-1.866261
H	-1.525118	0.353267	-3.668883
H	-1.922585	-3.672209	1.856904
H	-1.543829	-4.231203	-0.499613
H	-3.277463	-0.686726	-2.278203

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	1.732349
O2	C8	1.423564
O2	C5	1.421475
O3	C11	1.209791
O4	C12	1.209700
C5	C8	1.459376
C5	C6	1.518135
C5	C10	1.496223
C6	C7	1.534213
C6	H25	1.093299
C6	H26	1.092359
C7	C9	1.552434
C7	C11	1.525793
C7	C12	1.525732
C8	H28	1.086213
C8	H27	1.086154
C9	H29	1.093162
C9	C15	1.520239
C9	H30	1.092387
C10	C16	1.390151
C10	C17	1.392309
C11	C13	1.473849
C12	C14	1.473009
C13	C14	1.389403
C13	C18	1.385269
C14	C19	1.385484
C15	H32	1.090111
C15	H33	1.088103
C15	H31	1.089914
C16	H34	1.082370
C16	C20	1.385773
C17	H35	1.082903
C17	C21	1.385445
C18	H36	1.081948
C18	C22	1.387105
C19	C23	1.387228
C19	H37	1.082048
C20	C24	1.384955
C21	C24	1.388391
C21	H38	1.081661
C22	H39	1.081623
C22	C23	1.396145
C23	H40	1.081728
C24	H41	1.081540

Solvation input


CPCM Dielectric	-0.03521845Eh
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	-1458.32009472	Eh
Nuclear Repulsion	2312.03033253	Eh
Electronic Energy	-3770.35042725	Eh
One Electron Energy	-6590.23096925	Eh
Two Electron Energy	2819.88054199	Eh
Potential Energy	-2911.68233663	Eh
Kinetic Energy	1453.36224191	Eh
Virial Ratio	2.00341130
Dispersion correction	-0.029215055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.96601	-21.29476	-0.32875
y	1.70834	-3.59883	-1.89050
z	-2.22338	2.50043	0.27705
μ [Debye]			4.92794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32009472	Eh
Final Single Point Energy	-1458.34930977
CPCM Dielectric	-0.03521845	Eh
Nuclear Repulsion	2312.03033253	Eh
Dispersion correction	-0.029215055	Eh

Report data

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