indanofan_CONF2_water

Title:	indanofan_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367578
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_CONF2_water
Cl	-3.829451	-0.954965	-0.652997
O	0.659876	1.218931	-2.352598
O	0.855768	0.564837	2.473392
O	2.949991	-0.730010	-1.532573
C	0.527051	1.843625	-1.086806
C	1.781937	1.839360	-0.236997
C	2.158137	0.492780	0.417967
C	0.519640	2.633225	-2.319557
C	3.526850	0.633858	1.099278
C	-0.776230	1.594173	-0.393496
C	1.100097	0.031548	1.415199
C	2.159025	-0.620877	-0.624027
C	0.446791	-1.173146	0.877752
C	1.051217	-1.542012	-0.318708
C	4.022814	-0.621674	1.801252
C	-1.625733	0.582686	-0.826507
C	-1.131479	2.362564	0.711523
C	-0.639497	-1.870683	1.383367
C	0.583316	-2.618422	-1.057243
C	-2.797657	0.336669	-0.130320
C	-2.308942	2.103136	1.392607
C	-1.115736	-2.940699	0.642751
C	-0.513115	-3.308473	-0.563928
C	-3.152209	1.079436	0.983160
H	2.625016	2.149083	-0.858881
H	1.691694	2.589818	0.551603
H	-0.421160	3.021351	-2.698156
H	1.402731	3.202256	-2.596865
H	3.462225	1.457534	1.813938
H	4.248348	0.942601	0.339754
H	4.144119	-1.459338	1.113063
H	4.996830	-0.434363	2.252786
H	3.355460	-0.942402	2.602150
H	-1.367349	-0.028396	-1.680454
H	-0.483964	3.161184	1.050372
H	-1.113024	-1.579206	2.311445
H	1.047169	-2.904407	-1.992016
H	-2.575677	2.699148	2.255011
H	-1.971546	-3.499247	0.996498
H	-0.914081	-4.145327	-1.119829
H	-4.064490	0.868562	1.524152

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	1.733813
O2	C5	1.417785
O2	C8	1.421614
O3	C11	1.209903
O4	C12	1.209542
C5	C6	1.515563
C5	C8	1.463967
C5	C10	1.497146
C6	C7	1.543950
C6	H25	1.092451
C6	H26	1.092347
C7	C9	1.535403
C7	C12	1.525118
C7	C11	1.525338
C8	H27	1.085856
C8	H28	1.086529
C9	H30	1.092135
C9	H29	1.092409
C9	C15	1.521548
C10	C16	1.390057
C10	C17	1.392011
C11	C13	1.472055
C12	C14	1.472735
C13	C18	1.386444
C13	C14	1.390291
C14	C19	1.386731
C15	H31	1.090871
C15	H32	1.089805
C15	H33	1.090718
C16	H34	1.081392
C16	C20	1.385138
C17	C21	1.384773
C17	H35	1.082538
C18	C22	1.385731
C18	H36	1.081904
C19	H37	1.082011
C19	C23	1.386251
C20	C24	1.384647
C21	C24	1.388059
C21	H38	1.081720
C22	H39	1.081445
C22	C23	1.398029
C23	H40	1.081723
C24	H41	1.081387

Solvation input


CPCM Dielectric	-0.03792075Eh
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	-1458.32222295	Eh
Nuclear Repulsion	2307.33294383	Eh
Electronic Energy	-3765.65516677	Eh
One Electron Energy	-6581.47146132	Eh
Two Electron Energy	2815.81629455	Eh
Potential Energy	-2911.68367093	Eh
Kinetic Energy	1453.36144799	Eh
Virial Ratio	2.00341331
Dispersion correction	-0.028633150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.58407	-19.31824	-0.73418
y	6.15850	-5.65607	0.50243
z	6.43429	-5.83731	0.59698
μ [Debye]			2.72320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32222295	Eh
Final Single Point Energy	-1458.3508561
CPCM Dielectric	-0.03792075	Eh
Nuclear Repulsion	2307.33294383	Eh
Dispersion correction	-0.028633150	Eh

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