indanofan_CONF25_water

Title:	indanofan_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367574
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_CONF25_water
Cl	-3.353635	2.915652	1.957354
O	0.580204	0.641992	-2.535904
O	0.262813	0.015815	2.034504
O	3.224488	-0.746289	-1.548563
C	0.310802	1.378147	-1.355052
C	1.484190	1.520333	-0.408361
C	1.938026	0.219086	0.278627
C	0.361967	2.042338	-2.657655
C	3.128145	0.529183	1.201585
C	-1.028950	1.119864	-0.738943
C	0.813556	-0.449883	1.063415
C	2.312524	-0.834612	-0.759198
C	0.531469	-1.759224	0.450537
C	1.393453	-1.977222	-0.617453
C	3.695673	-0.675689	1.938084
C	-1.527744	2.028694	0.189940
C	-1.766689	-0.014106	-1.053823
C	-0.441119	-2.686624	0.792911
C	1.311960	-3.130906	-1.383654
C	-2.743660	1.780271	0.798388
C	-2.985530	-0.245987	-0.430850
C	-0.528052	-3.838257	0.027652
C	0.337612	-4.057443	-1.048460
C	-3.484878	0.645111	0.504404
H	2.341247	1.922551	-0.953163
H	1.239379	2.250171	0.366139
H	-0.563771	2.331770	-3.145922
H	1.232816	2.635363	-2.922498
H	2.802134	1.284321	1.920353
H	3.908187	0.994327	0.594620
H	4.529390	-0.366009	2.567985
H	2.959842	-1.147321	2.590836
H	4.074727	-1.437542	1.255777
H	-0.967299	2.920109	0.441368
H	-1.394554	-0.729859	-1.773775
H	-1.117449	-2.512766	1.619100
H	1.980785	-3.301868	-2.216590
H	-3.551948	-1.135879	-0.670682
H	-1.279212	-4.581242	0.259242
H	0.239904	-4.965801	-1.627502
H	-4.432238	0.460622	0.991812

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	1.733309
O2	C8	1.422470
O2	C5	1.417361
O3	C11	1.209631
O4	C12	1.209370
C5	C8	1.463059
C5	C10	1.497076
C5	C6	1.514358
C6	C7	1.539858
C6	H25	1.092307
C6	H26	1.091992
C7	C9	1.537659
C7	C12	1.525650
C7	C11	1.525728
C8	H28	1.086369
C8	H27	1.085894
C9	H30	1.092351
C9	H29	1.092311
C9	C15	1.521918
C10	C16	1.391974
C10	C17	1.388991
C11	C13	1.472945
C12	C14	1.473208
C13	C14	1.389655
C13	C18	1.386801
C14	C19	1.387333
C15	H31	1.089844
C15	H33	1.090708
C15	H32	1.090857
C16	H34	1.082560
C16	C20	1.382163
C17	C21	1.388322
C17	H35	1.081257
C18	C22	1.385438
C18	H36	1.081775
C19	H37	1.081821
C19	C23	1.385706
C20	C24	1.387234
C21	H38	1.081784
C21	C24	1.384956
C22	H39	1.081620
C22	C23	1.398368
C23	H40	1.081643
C24	H41	1.081246

Solvation input


CPCM Dielectric	-0.03942893Eh
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	-1458.32279057	Eh
Nuclear Repulsion	2257.88365078	Eh
Electronic Energy	-3716.20644135	Eh
One Electron Energy	-6482.67681722	Eh
Two Electron Energy	2766.47037586	Eh
Potential Energy	-2911.68838570	Eh
Kinetic Energy	1453.36559513	Eh
Virial Ratio	2.00341084
Dispersion correction	-0.026772273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.00773	-16.60899	-0.60126
y	-8.77014	7.73064	-1.03951
z	-3.20336	2.71184	-0.49152
μ [Debye]			3.29815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32279057	Eh
Final Single Point Energy	-1458.34956285
CPCM Dielectric	-0.03942893	Eh
Nuclear Repulsion	2257.88365078	Eh
Dispersion correction	-0.026772273	Eh

Report data

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