indanofan_CONF26_water

Title:	indanofan_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367573
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_CONF26_water
Cl	-3.367651	2.941288	1.932289
O	0.566584	0.662796	-2.552430
O	0.241616	0.023624	2.015378
O	3.189922	-0.750234	-1.577516
C	0.301795	1.390170	-1.365617
C	1.475814	1.520606	-0.418714
C	1.920426	0.214173	0.261674
C	0.352025	2.065174	-2.662251
C	3.115671	0.513058	1.184263
C	-1.036061	1.129885	-0.747442
C	0.797114	-0.450835	1.051346
C	2.291213	-0.843171	-0.773469
C	0.533843	-1.775788	0.464145
C	1.393026	-1.998729	-0.604973
C	3.676559	-0.697745	1.916445
C	-1.539590	2.046999	0.170761
C	-1.764705	-0.014117	-1.045877
C	-0.415802	-2.716233	0.834250
C	1.332259	-3.171184	-1.344343
C	-2.751383	1.796191	0.786457
C	-2.979438	-0.248557	-0.415399
C	-0.481788	-3.887000	0.095961
C	0.381645	-4.111662	-0.980784
C	-3.483404	0.650420	0.509940
H	2.335526	1.920980	-0.960828
H	1.234882	2.249187	0.358355
H	-0.573745	2.362469	-3.145817
H	1.224005	2.658227	-2.923469
H	2.795627	1.268302	1.905821
H	3.897551	0.975324	0.577577
H	4.050938	-1.460094	1.231651
H	4.512942	-0.394694	2.546504
H	2.939100	-1.167790	2.568766
H	-0.984949	2.946071	0.408334
H	-1.388656	-0.735099	-1.758703
H	-1.090181	-2.538895	1.661422
H	1.999903	-3.346816	-2.177363
H	-3.539036	-1.146386	-0.641629
H	-1.214285	-4.641262	0.350177
H	0.301609	-5.035693	-1.537519
H	-4.427614	0.464033	1.003077

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	1.733195
O2	C5	1.416937
O2	C8	1.422941
O3	C11	1.209565
O4	C12	1.209465
C5	C8	1.462673
C5	C10	1.496579
C5	C6	1.513922
C6	C7	1.538628
C6	H25	1.092379
C6	H26	1.092115
C7	C9	1.539192
C7	C12	1.525444
C7	C11	1.525663
C8	H27	1.085942
C8	H28	1.086414
C9	H30	1.092288
C9	H29	1.092459
C9	C15	1.522081
C10	C16	1.392026
C10	C17	1.388786
C11	C13	1.472962
C12	C14	1.473243
C13	C14	1.389572
C13	C18	1.386809
C14	C19	1.387448
C15	H32	1.090115
C15	H31	1.090999
C15	H33	1.091014
C16	C20	1.382183
C16	H34	1.082773
C17	H35	1.081364
C17	C21	1.388539
C18	C22	1.385684
C18	H36	1.081873
C19	C23	1.385764
C19	H37	1.081905
C20	C24	1.387482
C21	H38	1.081863
C21	C24	1.385061
C22	C23	1.398345
C22	H39	1.081706
C23	H40	1.081755
C24	H41	1.081414

Solvation input


CPCM Dielectric	-0.03965124Eh
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	-1458.32289269	Eh
Nuclear Repulsion	2255.66166049	Eh
Electronic Energy	-3713.98455318	Eh
One Electron Energy	-6478.25374756	Eh
Two Electron Energy	2764.26919438	Eh
Potential Energy	-2911.68445544	Eh
Kinetic Energy	1453.36156274	Eh
Virial Ratio	2.00341369
Dispersion correction	-0.026685125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.15541	-16.69506	-0.53966
y	-8.98407	7.89903	-1.08504
z	-3.00075	2.59312	-0.40763
μ [Debye]			3.24983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32289269	Eh
Final Single Point Energy	-1458.34957782
CPCM Dielectric	-0.03965124	Eh
Nuclear Repulsion	2255.66166049	Eh
Dispersion correction	-0.026685125	Eh

Report data

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