indanofan_CONF33_gas

Title:	indanofan_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367635
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_CONF33_gas
Cl	-3.415367	1.521990	2.182385
O	0.899453	1.508529	-2.535886
O	0.634187	0.189975	2.337398
O	2.971679	-0.712281	-1.640612
C	0.506729	1.762037	-1.204849
C	1.628815	1.719227	-0.185818
C	2.033380	0.331351	0.351287
C	0.524641	2.827858	-2.213229
C	3.363859	0.462983	1.104492
C	-0.821053	1.183266	-0.825714
C	0.945373	-0.243844	1.259454
C	2.138426	-0.697440	-0.776060
C	0.369851	-1.429271	0.591670
C	1.055026	-1.689138	-0.586858
C	3.875307	-0.827154	1.729710
C	-1.440686	1.581610	0.353340
C	-1.441342	0.243843	-1.642354
C	-0.703999	-2.209404	0.988751
C	0.691068	-2.742812	-1.409719
C	-2.657070	1.025884	0.710977
C	-2.657414	-0.303670	-1.268835
C	-1.077532	-3.257494	0.163659
C	-0.387188	-3.522027	-1.021324
C	-3.274852	0.077909	-0.088515
H	2.513367	2.164761	-0.647444
H	1.376277	2.349160	0.672068
H	-0.416077	3.176797	-2.631315
H	1.325491	3.564478	-2.205859
H	3.239387	1.223212	1.879658
H	4.106276	0.846111	0.400273
H	4.047362	-1.603572	0.983671
H	4.827072	-0.648426	2.229340
H	3.189653	-1.222265	2.479515
H	-0.977558	2.311535	1.003949
H	-0.964889	-0.069344	-2.560386
H	-1.236806	-1.992550	1.904785
H	1.229879	-2.940722	-2.326816
H	-3.128507	-1.045549	-1.899493
H	-1.917168	-3.883063	0.436768
H	-0.703212	-4.349654	-1.642870
H	-4.221922	-0.351287	0.207514

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	1.728056
O2	C8	1.408979
O2	C5	1.410730
O3	C11	1.202913
O4	C12	1.200825
C5	C8	1.467353
C5	C10	1.497239
C5	C6	1.516355
C6	C7	1.542191
C6	H25	1.092717
C6	H26	1.093874
C7	C9	1.534542
C7	C12	1.529822
C7	C11	1.529502
C8	H28	1.088129
C8	H27	1.086970
C9	H30	1.092655
C9	H29	1.092851
C9	C15	1.522147
C10	C17	1.390746
C10	C16	1.390249
C11	C13	1.477294
C12	C14	1.480884
C13	C18	1.385437
C13	C14	1.387777
C14	C19	1.385567
C15	H31	1.090414
C15	H32	1.089693
C15	H33	1.090157
C16	H34	1.081929
C16	C20	1.384314
C17	H35	1.080683
C17	C21	1.384961
C18	H36	1.081678
C18	C22	1.385206
C19	H37	1.081921
C19	C23	1.385880
C20	C24	1.385460
C21	H38	1.081685
C21	C24	1.385636
C22	C23	1.396688
C22	H39	1.082088
C23	H40	1.082200
C24	H41	1.081103

Total SCF energy

	Value	Units
Total Energy	-1458.30316014	Eh
Nuclear Repulsion	2297.20961541	Eh
Electronic Energy	-3755.51277554	Eh
One Electron Energy	-6560.21192235	Eh
Two Electron Energy	2804.69914681	Eh
Potential Energy	-2911.71754655	Eh
Kinetic Energy	1453.41438641	Eh
Virial Ratio	2.00336365
Dispersion correction	-0.028426387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.37449	-16.94273	-0.56824
y	-4.29041	3.84768	-0.44273
z	-4.50395	4.14041	-0.36354
μ [Debye]			2.05094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30316014	Eh
Final Single Point Energy	-1458.33158652
Nuclear Repulsion	2297.20961541	Eh
Dispersion correction	-0.028426387	Eh

Report data

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