indanofan_CONF21_gas

Title:	indanofan_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367641
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_CONF21_gas
Cl	-3.631659	-0.803003	0.303675
O	0.532038	3.702951	0.252289
O	1.563943	0.137640	2.454419
O	1.416637	-0.457743	-2.209518
C	0.534533	2.290895	0.182983
C	1.899533	1.704793	-0.123721
C	2.030557	0.192668	0.058809
C	0.312773	2.985027	1.449283
C	3.515630	-0.251536	-0.027893
C	-0.629446	1.683309	-0.533358
C	1.417491	-0.329807	1.354031
C	1.304934	-0.615972	-1.023872
C	0.585001	-1.508583	1.023045
C	0.503549	-1.661541	-0.352648
C	4.462390	0.364717	0.991990
C	-1.517525	0.857876	0.142826
C	-0.800722	1.902704	-1.896059
C	-0.108908	-2.347695	1.880421
C	-0.273124	-2.656913	-0.922262
C	-2.550723	0.244420	-0.547910
C	-1.841007	1.291468	-2.572366
C	-0.886113	-3.346545	1.316437
C	-0.969936	-3.497170	-0.069108
C	-2.721814	0.451139	-1.905026
H	2.167980	1.940651	-1.158756
H	2.628046	2.213629	0.508721
H	-0.690925	3.048970	1.862480
H	1.111288	3.015430	2.185688
H	3.860578	-0.015563	-1.037852
H	3.560004	-1.341794	0.057328
H	4.145692	0.188352	2.017972
H	5.453852	-0.072322	0.873092
H	4.572765	1.439779	0.856327
H	-1.404784	0.683872	1.205080
H	-0.113167	2.545795	-2.429495
H	-0.048953	-2.218370	2.952898
H	-0.340315	-2.759677	-1.996925
H	-1.969477	1.460953	-3.632864
H	-1.446912	-4.015860	1.955202
H	-1.596094	-4.278931	-0.477970
H	-3.531311	-0.032689	-2.433710

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	1.729368
O2	C8	1.412900
O2	C5	1.413758
O3	C11	1.204495
O4	C12	1.201362
C5	C8	1.460997
C5	C6	1.516841
C5	C10	1.495711
C6	C7	1.528727
C6	H25	1.094984
C6	H26	1.090701
C7	C11	1.525264
C7	C9	1.552506
C7	C12	1.533827
C8	H28	1.086666
C8	H27	1.087304
C9	H30	1.094484
C9	H29	1.093019
C9	C15	1.521934
C10	C17	1.390836
C10	C16	1.388254
C11	C13	1.480576
C12	C14	1.478504
C13	C14	1.386565
C13	C18	1.385898
C14	C19	1.385080
C15	H31	1.088137
C15	H33	1.089195
C15	H32	1.090017
C16	C20	1.385981
C16	H34	1.082299
C17	C21	1.383182
C17	H35	1.082059
C18	H36	1.081909
C18	C22	1.385578
C19	C23	1.385442
C19	H37	1.081654
C20	C24	1.383390
C21	H38	1.081613
C21	C24	1.388278
C22	H39	1.081896
C22	C23	1.396227
C23	H40	1.081847
C24	H41	1.081148

Total SCF energy

	Value	Units
Total Energy	-1458.30259182	Eh
Nuclear Repulsion	2297.99299425	Eh
Electronic Energy	-3756.29558607	Eh
One Electron Energy	-6561.67399870	Eh
Two Electron Energy	2805.37841263	Eh
Potential Energy	-2911.71503775	Eh
Kinetic Energy	1453.41244593	Eh
Virial Ratio	2.00336460
Dispersion correction	-0.028480443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.48028	-20.54913	-0.06885
y	2.79781	-4.02494	-1.22713
z	0.77765	-0.77447	0.00318
μ [Debye]			3.12404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30259182	Eh
Final Single Point Energy	-1458.33107226
Nuclear Repulsion	2297.99299425	Eh
Dispersion correction	-0.028480443	Eh

Report data

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