indanofan_CONF76_water

Title:	indanofan_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367553
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_CONF76_water
Cl	-3.497770	1.205816	1.989552
O	1.163663	1.973342	-2.307459
O	0.468279	0.127837	2.432603
O	2.558229	-0.638453	-1.723912
C	0.666987	1.953735	-0.980298
C	1.698854	1.683919	0.097365
C	1.915913	0.208171	0.472775
C	0.757783	3.206619	-1.728693
C	3.230542	0.020732	1.274487
C	-0.668048	1.300404	-0.816897
C	0.794948	-0.333740	1.363246
C	1.886413	-0.736813	-0.722589
C	0.227084	-1.534050	0.730352
C	0.883539	-1.788350	-0.466614
C	4.517993	0.423796	0.573043
C	-1.410258	1.567113	0.329229
C	-1.153564	0.396341	-1.754962
C	-0.817836	-2.333875	1.165059
C	0.526956	-2.861067	-1.267528
C	-2.604161	0.899986	0.536540
C	-2.358303	-0.255019	-1.533865
C	-1.184233	-3.403950	0.362067
C	-0.516212	-3.667243	-0.835832
C	-3.092493	-0.015618	-0.382580
H	2.641487	2.122020	-0.231645
H	1.418105	2.224208	1.005276
H	-0.143107	3.649288	-2.143175
H	1.555983	3.908032	-1.501498
H	3.302918	-1.026494	1.580137
H	3.126542	0.602055	2.193737
H	4.705071	-0.150948	-0.332455
H	4.540171	1.481812	0.313406
H	5.356625	0.244659	1.246528
H	-1.048149	2.278172	1.061038
H	-0.588425	0.178379	-2.650886
H	-1.339330	-2.127292	2.090462
H	1.034266	-3.061579	-2.202017
H	-2.726426	-0.967110	-2.260218
H	-2.001494	-4.045425	0.663327
H	-0.826112	-4.510736	-1.438094
H	-4.024382	-0.535081	-0.205663

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	1.733007
O2	C8	1.421507
O2	C5	1.417190
O3	C11	1.209665
O4	C12	1.209818
C5	C8	1.462210
C5	C6	1.516215
C5	C10	1.495279
C6	H25	1.090292
C6	H26	1.093176
C6	C7	1.538142
C7	C9	1.551169
C7	C11	1.530741
C7	C12	1.524060
C8	H28	1.086610
C8	H27	1.085981
C9	C15	1.520531
C9	H29	1.093317
C9	H30	1.092599
C10	C16	1.391264
C10	C17	1.390331
C11	C13	1.470975
C12	C14	1.475469
C13	C18	1.385838
C13	C14	1.388643
C14	C19	1.385401
C15	H32	1.089633
C15	H33	1.090402
C15	H31	1.088694
C16	H34	1.082715
C16	C20	1.383272
C17	H35	1.081466
C17	C21	1.387281
C18	C22	1.387121
C18	H36	1.082129
C19	H37	1.082053
C19	C23	1.387257
C20	C24	1.386211
C21	C24	1.386292
C21	H38	1.081747
C22	H39	1.081741
C22	C23	1.396616
C23	H40	1.081775
C24	H41	1.081461

Solvation input


CPCM Dielectric	-0.04028817Eh
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	-1458.31977651	Eh
Nuclear Repulsion	2298.81849911	Eh
Electronic Energy	-3757.13827561	Eh
One Electron Energy	-6564.45801314	Eh
Two Electron Energy	2807.31973753	Eh
Potential Energy	-2911.67904731	Eh
Kinetic Energy	1453.35927080	Eh
Virial Ratio	2.00341313
Dispersion correction	-0.028432865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.90889	-19.57655	-0.66765
y	-1.48388	0.49813	-0.98575
z	-5.29132	5.23522	-0.05610
μ [Debye]			3.02955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.31977651	Eh
Final Single Point Energy	-1458.34820937
CPCM Dielectric	-0.04028817	Eh
Nuclear Repulsion	2298.81849911	Eh
Dispersion correction	-0.028432865	Eh

Report data

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