indanofan_CONF7_water

Title:	indanofan_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367557
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_CONF7_water
Cl	-3.755790	-0.581370	0.468088
O	0.507651	3.716692	-0.155458
O	1.197551	0.386597	2.567686
O	1.880336	-0.676730	-1.968907
C	0.539287	2.309570	0.044544
C	1.931849	1.718983	-0.068234
C	2.045234	0.232133	0.289662
C	0.227773	3.213130	1.146903
C	3.512762	-0.136902	0.634594
C	-0.565040	1.548638	-0.620028
C	1.198381	-0.170232	1.493335
C	1.539863	-0.699135	-0.808177
C	0.396008	-1.351146	1.129667
C	0.585039	-1.649092	-0.213813
C	4.544352	0.220323	-0.422685
C	-1.563386	0.947717	0.138347
C	-0.565280	1.391593	-2.003405
C	-0.486054	-2.078937	1.911272
C	-0.106954	-2.680447	-0.827374
C	-2.531724	0.182012	-0.490742
C	-1.544683	0.628544	-2.617471
C	-1.176777	-3.116924	1.303093
C	-0.991536	-3.412745	-0.048888
C	-2.533660	0.009626	-1.865103
H	2.291814	1.855678	-1.091758
H	2.605435	2.290079	0.575155
H	-0.797659	3.332692	1.485447
H	0.983649	3.411344	1.901483
H	3.568897	-1.206122	0.855738
H	3.758967	0.384142	1.562805
H	5.535494	-0.057647	-0.062376
H	4.384436	-0.303245	-1.364235
H	4.564904	1.289905	-0.629707
H	-1.577190	1.061846	1.214797
H	0.208669	1.855194	-2.602100
H	-0.640514	-1.842982	2.955963
H	0.031651	-2.906260	-1.876547
H	-1.540925	0.505851	-3.692276
H	-1.877338	-3.704883	1.880686
H	-1.552364	-4.223635	-0.494066
H	-3.291662	-0.592867	-2.346119

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	1.732179
O2	C8	1.424096
O2	C5	1.421617
O3	C11	1.210078
O4	C12	1.209842
C5	C8	1.458992
C5	C6	1.516819
C5	C10	1.496734
C6	C7	1.533515
C6	H25	1.093555
C6	H26	1.092620
C7	C9	1.552032
C7	C11	1.525741
C7	C12	1.525749
C8	H28	1.086291
C8	H27	1.086470
C9	H29	1.093292
C9	C15	1.519746
C9	H30	1.092556
C10	C16	1.390300
C10	C17	1.392263
C11	C13	1.473301
C12	C14	1.472201
C13	C14	1.389044
C13	C18	1.385142
C14	C19	1.385281
C15	H31	1.090620
C15	H32	1.089134
C15	H33	1.089627
C16	H34	1.082571
C16	C20	1.385545
C17	H35	1.082755
C17	C21	1.385118
C18	H36	1.082087
C18	C22	1.387226
C19	C23	1.387367
C19	H37	1.082112
C20	C24	1.385131
C21	C24	1.388234
C21	H38	1.081792
C22	H39	1.081709
C22	C23	1.396308
C23	H40	1.081783
C24	H41	1.081176

Solvation input


CPCM Dielectric	-0.03534929Eh
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	-1458.32035208	Eh
Nuclear Repulsion	2309.51047948	Eh
Electronic Energy	-3767.83083155	Eh
One Electron Energy	-6585.19441768	Eh
Two Electron Energy	2817.36358612	Eh
Potential Energy	-2911.68340718	Eh
Kinetic Energy	1453.36305510	Eh
Virial Ratio	2.00341091
Dispersion correction	-0.029082856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.95639	-21.26863	-0.31223
y	1.88251	-3.77165	-1.88914
z	-2.20731	2.46085	0.25354
μ [Debye]			4.90943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32035208	Eh
Final Single Point Energy	-1458.34943493
CPCM Dielectric	-0.03534929	Eh
Nuclear Repulsion	2309.51047948	Eh
Dispersion correction	-0.029082856	Eh

Report data

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