indanofan_CONF35_gas

Title:	indanofan_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/261870
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17ClO3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
indanofan_CONF35_gas
Cl	-3.406942	1.382947	2.211842
O	0.930438	1.643300	-2.480173
O	0.653669	0.173768	2.368083
O	2.945218	-0.663072	-1.652528
C	0.532616	1.830386	-1.139036
C	1.652384	1.745518	-0.119665
C	2.041792	0.338473	0.376267
C	0.545764	2.942852	-2.095419
C	3.381337	0.429491	1.121309
C	-0.791093	1.221639	-0.793318
C	0.956871	-0.245963	1.282211
C	2.125969	-0.665860	-0.774469
C	0.373474	-1.420137	0.601782
C	1.047224	-1.662998	-0.586736
C	3.875919	-0.884496	1.709718
C	-1.425841	1.561788	0.396179
C	-1.390041	0.306260	-1.652081
C	-0.697786	-2.204735	0.997235
C	0.675242	-2.704748	-1.421077
C	-2.633484	0.968762	0.722934
C	-2.599264	-0.276044	-1.310877
C	-1.080751	-3.239441	0.159814
C	-0.401107	-3.487563	-1.034863
C	-3.230067	0.045076	-0.119824
H	2.541090	2.197815	-0.566381
H	1.404140	2.350666	0.757193
H	-0.396595	3.304862	-2.498330
H	1.341105	3.684068	-2.051144
H	3.276031	1.171998	1.916199
H	4.123741	0.817828	0.420055
H	4.022273	-1.647329	0.944258
H	4.837786	-0.736180	2.199706
H	3.192877	-1.283274	2.460004
H	-0.979641	2.272171	1.079552
H	-0.902479	0.038382	-2.578591
H	-1.221767	-2.000546	1.921345
H	1.204737	-2.888756	-2.346469
H	-3.053619	-0.998469	-1.975471
H	-1.919384	-3.867344	0.430702
H	-0.724621	-4.305113	-1.665779
H	-4.171140	-0.412509	0.151954

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	1.728188
O2	C5	1.411351
O2	C8	1.408845
O3	C11	1.203006
O4	C12	1.200901
C5	C6	1.516641
C5	C10	1.497431
C5	C8	1.467113
C6	C7	1.541870
C6	H26	1.093942
C6	H25	1.092669
C7	C9	1.535498
C7	C12	1.529694
C7	C11	1.529495
C8	H28	1.088085
C8	H27	1.086936
C9	C15	1.522300
C9	H29	1.092820
C9	H30	1.092578
C10	C17	1.390730
C10	C16	1.390507
C11	C13	1.477166
C12	C14	1.480952
C13	C14	1.387622
C13	C18	1.385487
C14	C19	1.385546
C15	H31	1.090533
C15	H33	1.090183
C15	H32	1.089621
C16	C20	1.384504
C16	H34	1.082006
C17	C21	1.384817
C17	H35	1.080692
C18	C22	1.385118
C18	H36	1.081771
C19	C23	1.385817
C19	H37	1.081931
C20	C24	1.385405
C21	C24	1.385510
C21	H38	1.081675
C22	C23	1.396687
C22	H39	1.082103
C23	H40	1.082176
C24	H41	1.081141

Total SCF energy

	Value	Units
Total Energy	-1458.30306511	Eh
Nuclear Repulsion	2299.99577048	Eh
Electronic Energy	-3758.29883560	Eh
One Electron Energy	-6565.78585526	Eh
Two Electron Energy	2807.48701966	Eh
Potential Energy	-2911.71669570	Eh
Kinetic Energy	1453.41363058	Eh
Virial Ratio	2.00336410
Dispersion correction	-0.028563827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.44141	-16.99987	-0.55846
y	-4.01112	3.56894	-0.44217
z	-4.50599	4.16308	-0.34291
μ [Debye]			2.00943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30306511	Eh
Nuclear Repulsion	2299.99577048	Eh
Dispersion correction	-0.028563827	Eh

Report data

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