indanofan_CONF31_gas

Title:	indanofan_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367637
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_CONF31_gas
Cl	-3.369190	1.705871	2.244025
O	0.857238	1.262735	-2.539040
O	0.610444	0.137551	2.313899
O	3.076789	-0.735624	-1.585908
C	0.476230	1.652253	-1.237952
C	1.604043	1.677287	-0.224909
C	2.043667	0.316985	0.355143
C	0.514820	2.615956	-2.344471
C	3.344561	0.509780	1.142249
C	-0.864328	1.144564	-0.805239
C	0.945555	-0.279118	1.236544
C	2.203526	-0.716623	-0.762253
C	0.391400	-1.458368	0.540681
C	1.108364	-1.703590	-0.621931
C	3.887086	-0.752892	1.796980
C	-1.438596	1.610878	0.371578
C	-1.546024	0.208024	-1.575269
C	-0.692292	-2.243395	0.899593
C	0.763585	-2.743876	-1.470035
C	-2.670635	1.125098	0.774222
C	-2.778477	-0.266851	-1.158946
C	-1.045843	-3.278136	0.049918
C	-0.326302	-3.525562	-1.121733
C	-3.351273	0.183084	0.019857
H	2.477853	2.123563	-0.705986
H	1.341794	2.333320	0.609877
H	-0.419224	2.944264	-2.792955
H	1.332985	3.330157	-2.409897
H	3.167365	1.271730	1.905444
H	4.092739	0.915459	0.457010
H	4.813123	-0.531398	2.326939
H	3.192647	-1.169345	2.526820
H	4.115340	-1.526901	1.063826
H	-0.929561	2.339543	0.988073
H	-1.102894	-0.162203	-2.488771
H	-1.248987	-2.038323	1.803992
H	1.326600	-2.929287	-2.375065
H	-3.297520	-1.005859	-1.754492
H	-1.892367	-3.907130	0.292165
H	-0.627751	-4.342680	-1.764096
H	-4.311102	-0.189635	0.349277

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	1.727888
O2	C8	1.409367
O2	C5	1.410575
O3	C11	1.202749
O4	C12	1.200565
C5	C8	1.467855
C5	C10	1.497359
C5	C6	1.516194
C6	C7	1.542774
C6	H25	1.092768
C6	H26	1.093628
C7	C9	1.532655
C7	C12	1.530514
C7	C11	1.529070
C8	H28	1.088006
C8	H27	1.086905
C9	H30	1.092657
C9	H29	1.092901
C9	C15	1.522283
C10	C17	1.390958
C10	C16	1.390011
C11	C13	1.477140
C12	C14	1.480937
C13	C18	1.385451
C13	C14	1.387746
C14	C19	1.385766
C15	H33	1.090277
C15	H31	1.089707
C15	H32	1.090112
C16	H34	1.081728
C16	C20	1.384205
C17	H35	1.080703
C17	C21	1.384836
C18	H36	1.081620
C18	C22	1.384787
C19	H37	1.081870
C19	C23	1.385713
C20	C24	1.385541
C21	H38	1.081764
C21	C24	1.385682
C22	H39	1.082091
C22	C23	1.397041
C23	H40	1.082212
C24	H41	1.081068

Total SCF energy

	Value	Units
Total Energy	-1458.30351909	Eh
Nuclear Repulsion	2293.52049443	Eh
Electronic Energy	-3751.82401352	Eh
One Electron Energy	-6552.85221835	Eh
Two Electron Energy	2801.02820482	Eh
Potential Energy	-2911.72180329	Eh
Kinetic Energy	1453.41828420	Eh
Virial Ratio	2.00336120
Dispersion correction	-0.028182046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.03810	-16.63708	-0.59899
y	-4.55491	4.15790	-0.39701
z	-4.83856	4.36659	-0.47196
μ [Debye]			2.18529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30351909	Eh
Final Single Point Energy	-1458.33170114
Nuclear Repulsion	2293.52049443	Eh
Dispersion correction	-0.028182046	Eh

Report data

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