indanofan_CONF32_water

Title:	indanofan_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367570
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_CONF32_water
Cl	-3.349166	1.717916	2.225845
O	0.887098	1.305368	-2.558036
O	0.581438	0.149850	2.314036
O	3.021851	-0.698292	-1.613068
C	0.486600	1.679648	-1.250664
C	1.599086	1.690541	-0.222049
C	2.018872	0.320905	0.356747
C	0.536069	2.663701	-2.333645
C	3.324959	0.494982	1.144670
C	-0.851651	1.155924	-0.831915
C	0.926594	-0.278675	1.236679
C	2.167473	-0.710178	-0.757128
C	0.388835	-1.472367	0.564451
C	1.104794	-1.718847	-0.601914
C	3.860375	-0.777804	1.783062
C	-1.433013	1.637521	0.336768
C	-1.516143	0.188227	-1.578764
C	-0.681952	-2.269282	0.935920
C	0.768865	-2.768790	-1.442083
C	-2.647936	1.123627	0.755682
C	-2.735720	-0.308896	-1.145426
C	-1.026472	-3.315011	0.093115
C	-0.311160	-3.560659	-1.081521
C	-3.311633	0.146671	0.030986
H	2.483292	2.138482	-0.680868
H	1.324717	2.343807	0.609589
H	-0.389764	2.994286	-2.795146
H	1.355110	3.376841	-2.372177
H	3.154921	1.253968	1.911701
H	4.072206	0.909050	0.464143
H	4.084970	-1.547630	1.043484
H	4.787398	-0.564659	2.314921
H	3.165676	-1.204127	2.507783
H	-0.938901	2.401855	0.922391
H	-1.079621	-0.197633	-2.489315
H	-1.241964	-2.075604	1.841208
H	1.320693	-2.960787	-2.352831
H	-3.240737	-1.072019	-1.722276
H	-1.864712	-3.951651	0.342451
H	-0.608808	-4.382592	-1.718780
H	-4.256146	-0.252872	0.373784

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	1.733863
O2	C8	1.420789
O2	C5	1.417641
O3	C11	1.209737
O4	C12	1.209436
C5	C8	1.464123
C5	C10	1.496848
C5	C6	1.515187
C6	C7	1.545033
C6	H25	1.092239
C6	H26	1.092546
C7	C9	1.535249
C7	C12	1.525101
C7	C11	1.525401
C8	H28	1.086684
C8	H27	1.086019
C9	H30	1.092221
C9	H29	1.092387
C9	C15	1.521249
C10	C17	1.391320
C10	C16	1.391308
C11	C13	1.471725
C12	C14	1.473361
C13	C18	1.385513
C13	C14	1.390596
C14	C19	1.386042
C15	H31	1.090894
C15	H32	1.089806
C15	H33	1.090678
C16	H34	1.082270
C16	C20	1.384057
C17	H35	1.080991
C17	C21	1.386464
C18	H36	1.081975
C18	C22	1.386565
C19	H37	1.082053
C19	C23	1.386909
C20	C24	1.385684
C21	H38	1.081737
C21	C24	1.386781
C22	H39	1.081723
C22	C23	1.397063
C23	H40	1.081789
C24	H41	1.081319

Solvation input


CPCM Dielectric	-0.03964984Eh
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	-1458.32225995	Eh
Nuclear Repulsion	2293.98611710	Eh
Electronic Energy	-3752.30837705	Eh
One Electron Energy	-6554.67728720	Eh
Two Electron Energy	2802.36891015	Eh
Potential Energy	-2911.68518470	Eh
Kinetic Energy	1453.36292475	Eh
Virial Ratio	2.00341232
Dispersion correction	-0.028246813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.05367	-17.05451	-1.00084
y	-4.79251	4.09472	-0.69779
z	-4.67181	4.11480	-0.55701
μ [Debye]			3.40909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32225995	Eh
Final Single Point Energy	-1458.35050676
CPCM Dielectric	-0.03964984	Eh
Nuclear Repulsion	2293.9861171	Eh
Dispersion correction	-0.028246813	Eh

Report data

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