indanofan_CONF75_water

Title:	indanofan_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367554
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_CONF75_water
Cl	-3.514284	1.385497	2.040759
O	1.092344	1.755963	-2.370473
O	0.464247	0.087494	2.407550
O	2.721293	-0.693810	-1.658587
C	0.621813	1.848263	-1.036335
C	1.674285	1.653077	0.037566
C	1.942556	0.200756	0.473978
C	0.711085	3.035829	-1.886318
C	3.232354	0.114324	1.326424
C	-0.723960	1.236829	-0.803589
C	0.807050	-0.354981	1.335110
C	1.979231	-0.764664	-0.705698
C	0.243668	-1.538868	0.668551
C	0.936808	-1.788516	-0.508994
C	4.538689	0.455908	0.627951
C	-1.433332	1.580400	0.342801
C	-1.261229	0.312109	-1.692946
C	-0.835041	-2.319961	1.050574
C	0.577872	-2.831974	-1.346500
C	-2.650938	0.973124	0.595940
C	-2.486367	-0.279440	-1.425403
C	-1.204376	-3.359653	0.209961
C	-0.504930	-3.614054	-0.971701
C	-3.191240	0.040020	-0.274822
H	2.602937	2.096977	-0.323687
H	1.392987	2.224793	0.925892
H	-0.194446	3.453069	-2.316949
H	1.520528	3.744385	-1.732918
H	3.307960	-0.891839	1.746595
H	3.090479	0.789984	2.173232
H	4.533658	1.451101	0.183995
H	5.344381	0.440191	1.362560
H	4.800500	-0.260228	-0.148568
H	-1.031716	2.307769	1.037184
H	-0.720103	0.034523	-2.586867
H	-1.382703	-2.117681	1.961631
H	1.112556	-3.025579	-2.267065
H	-2.895215	-1.007533	-2.112984
H	-2.050476	-3.982498	0.467397
H	-0.820110	-4.431239	-1.606563
H	-4.140911	-0.430868	-0.060207

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	1.732893
O2	C8	1.420500
O2	C5	1.417689
O3	C11	1.209721
O4	C12	1.209824
C5	C8	1.463131
C5	C6	1.516265
C5	C10	1.496371
C6	H25	1.090846
C6	H26	1.093211
C6	C7	1.540020
C7	C9	1.548455
C7	C11	1.529629
C7	C12	1.524800
C8	H28	1.086638
C8	H27	1.086056
C9	C15	1.520216
C9	H29	1.092989
C9	H30	1.092579
C10	C16	1.391208
C10	C17	1.390942
C11	C13	1.470812
C12	C14	1.474317
C13	C18	1.385518
C13	C14	1.389021
C14	C19	1.385300
C15	H31	1.089739
C15	H32	1.090430
C15	H33	1.088291
C16	H34	1.082834
C16	C20	1.383990
C17	H35	1.081187
C17	C21	1.386533
C18	C22	1.387083
C18	H36	1.082070
C19	H37	1.082040
C19	C23	1.387294
C20	C24	1.385942
C21	H38	1.081686
C21	C24	1.386628
C22	H39	1.081709
C22	C23	1.396521
C23	H40	1.081748
C24	H41	1.081513

Solvation input


CPCM Dielectric	-0.04042670Eh
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	-1458.31967026	Eh
Nuclear Repulsion	2295.05224823	Eh
Electronic Energy	-3753.37191849	Eh
One Electron Energy	-6556.86599941	Eh
Two Electron Energy	2803.49408092	Eh
Potential Energy	-2911.68160200	Eh
Kinetic Energy	1453.36193174	Eh
Virial Ratio	2.00341122
Dispersion correction	-0.028329739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.60706	-19.38336	-0.77629
y	-1.60219	0.73858	-0.86361
z	-5.65192	5.43155	-0.22037
μ [Debye]			3.00429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.31967026	Eh
Final Single Point Energy	-1458.348
CPCM Dielectric	-0.0404267	Eh
Nuclear Repulsion	2295.05224823	Eh
Dispersion correction	-0.028329739	Eh

Report data

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