indanofan_CONF65_water

Title:	indanofan_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367558
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_CONF65_water
Cl	-2.482650	-0.563269	-3.255316
O	0.508219	3.593833	-0.688464
O	1.653540	0.954793	2.547848
O	1.287385	-1.235178	-1.605306
C	0.536671	2.276885	-0.151614
C	1.834553	1.541094	-0.428576
C	1.971982	0.177779	0.263472
C	0.545579	3.441519	0.727249
C	3.464320	-0.229217	0.387189
C	-0.722758	1.485908	-0.319755
C	1.396299	0.156858	1.675923
C	1.202761	-0.940180	-0.435004
C	0.483887	-0.994059	1.795180
C	0.358457	-1.621148	0.562258
C	4.251769	-0.242515	-0.912534
C	-1.025145	0.949754	-1.568787
C	-1.556398	1.218440	0.760564
C	-0.238483	-1.421530	2.897477
C	-0.499437	-2.694745	0.383944
C	-2.135151	0.135815	-1.707708
C	-2.670459	0.406833	0.601610
C	-1.095846	-2.498302	2.725134
C	-1.227509	-3.124834	1.483751
C	-2.964960	-0.148664	-0.633239
H	1.937282	1.394296	-1.507267
H	2.668048	2.177939	-0.123468
H	-0.355984	3.739863	1.254762
H	1.474186	3.735047	1.208516
H	3.527399	-1.211155	0.863669
H	3.926397	0.480441	1.077289
H	3.905763	-1.004705	-1.608332
H	4.222677	0.720430	-1.421884
H	5.297387	-0.458297	-0.691711
H	-0.384507	1.148795	-2.418759
H	-1.329282	1.626660	1.737082
H	-0.147119	-0.929943	3.856976
H	-0.607030	-3.176017	-0.579184
H	-3.309724	0.194333	1.447766
H	-1.680400	-2.857422	3.561519
H	-1.912470	-3.955800	1.381401
H	-3.825073	-0.792814	-0.754776

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	1.733368
O2	C5	1.422452
O2	C8	1.424373
O3	C11	1.209598
O4	C12	1.209873
C5	C8	1.459059
C5	C6	1.517430
C5	C10	1.496689
C6	H25	1.093470
C6	H26	1.092418
C6	C7	1.535072
C7	C9	1.551781
C7	C11	1.525407
C7	C12	1.526238
C8	H28	1.086318
C8	H27	1.086322
C9	H30	1.092414
C9	H29	1.093259
C9	C15	1.519715
C10	C16	1.392473
C10	C17	1.390534
C11	C13	1.473543
C12	C14	1.473465
C13	C14	1.388910
C13	C18	1.385499
C14	C19	1.385781
C15	H31	1.088480
C15	H33	1.090248
C15	H32	1.089746
C16	C20	1.383441
C16	H34	1.082814
C17	C21	1.387481
C17	H35	1.082503
C18	H36	1.081963
C18	C22	1.387159
C19	C23	1.387314
C19	H37	1.082042
C20	C24	1.387081
C21	C24	1.385698
C21	H38	1.081571
C22	C23	1.396750
C22	H39	1.081763
C23	H40	1.081735
C24	H41	1.081432

Solvation input


CPCM Dielectric	-0.03740682Eh
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	-1458.31996640	Eh
Nuclear Repulsion	2296.11954489	Eh
Electronic Energy	-3754.43951129	Eh
One Electron Energy	-6558.47768447	Eh
Two Electron Energy	2804.03817317	Eh
Potential Energy	-2911.67610195	Eh
Kinetic Energy	1453.35613555	Eh
Virial Ratio	2.00341543
Dispersion correction	-0.028623660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.80614	-16.45129	-0.64514
y	1.22563	-2.79485	-1.56922
z	11.49166	-9.15349	2.33817
μ [Debye]			7.34298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.3199664	Eh
Final Single Point Energy	-1458.34859006
CPCM Dielectric	-0.03740682	Eh
Nuclear Repulsion	2296.11954489	Eh
Dispersion correction	-0.028623660	Eh

Report data

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