indanofan_CONF36_gas

Title:	indanofan_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367634
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_CONF36_gas
Cl	-4.740067	0.503357	0.381342
O	0.082441	0.272352	-1.676631
O	0.230329	-0.258328	1.959419
O	3.243991	-0.308256	-1.651709
C	0.186446	1.472941	-0.939647
C	1.452231	1.591529	-0.097823
C	1.996863	0.239398	0.364163
C	0.289618	1.464068	-2.404455
C	3.180151	0.477461	1.323881
C	-1.091688	1.940718	-0.320111
C	0.933748	-0.614698	1.051740
C	2.458471	-0.635292	-0.800965
C	0.939988	-1.950219	0.417282
C	1.824417	-1.964537	-0.651032
C	3.856800	-0.778647	1.855077
C	-2.195416	1.100862	-0.263980
C	-1.184547	3.230649	0.191931
C	0.202660	-3.073954	0.755825
C	2.007350	-3.104882	-1.415366
C	-3.371871	1.558846	0.307364
C	-2.368395	3.674103	0.756453
C	0.382194	-4.217533	-0.005575
C	1.276080	-4.233015	-1.078476
C	-3.474059	2.840068	0.822158
H	2.241463	2.101058	-0.655529
H	1.248119	2.197519	0.786164
H	-0.551998	1.801157	-3.003823
H	1.266809	1.567221	-2.870416
H	2.809253	1.073844	2.161013
H	3.913955	1.092567	0.796651
H	4.289244	-1.385466	1.058875
H	4.669869	-0.505333	2.526875
H	3.171399	-1.410349	2.421015
H	-2.137844	0.095068	-0.656058
H	-0.332242	3.897538	0.145658
H	-0.490979	-3.051589	1.585905
H	2.695375	-3.107170	-2.250249
H	-2.435314	4.679372	1.150691
H	-0.177798	-5.113140	0.228992
H	1.392008	-5.140839	-1.655789
H	-4.399226	3.179816	1.266092

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	1.729592
O2	C5	1.412578
O2	C8	1.411679
O3	C11	1.202364
O4	C12	1.203229
C5	C10	1.495415
C5	C8	1.468464
C5	C6	1.524776
C6	C7	1.529154
C6	H25	1.092494
C6	H26	1.091017
C7	C11	1.527238
C7	C9	1.542045
C7	C12	1.528296
C8	H27	1.086825
C8	H28	1.087503
C9	H30	1.093067
C9	H29	1.092716
C9	C15	1.522442
C10	C17	1.390946
C10	C16	1.388065
C11	C13	1.478578
C12	C14	1.480337
C13	C14	1.386980
C13	C18	1.386017
C14	C19	1.384940
C15	H32	1.089539
C15	H31	1.090493
C15	H33	1.090462
C16	H34	1.081046
C16	C20	1.385724
C17	H35	1.083192
C17	C21	1.384497
C18	H36	1.081974
C18	C22	1.385545
C19	H37	1.081856
C19	C23	1.385978
C20	C24	1.384552
C21	H38	1.081881
C21	C24	1.386515
C22	H39	1.082000
C22	C23	1.396563
C23	H40	1.082069
C24	H41	1.080944

Total SCF energy

	Value	Units
Total Energy	-1458.30566028	Eh
Nuclear Repulsion	2206.62122105	Eh
Electronic Energy	-3664.92688132	Eh
One Electron Energy	-6379.37697329	Eh
Two Electron Energy	2714.45009197	Eh
Potential Energy	-2911.70993116	Eh
Kinetic Energy	1453.40427089	Eh
Virial Ratio	2.00337235
Dispersion correction	-0.024219009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.78928	-22.28396	0.50532
y	1.02634	-1.05701	-0.03067
z	2.61297	-2.75485	-0.14189
μ [Debye]			1.33637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30566028	Eh
Final Single Point Energy	-1458.32987928
Nuclear Repulsion	2206.62122105	Eh
Dispersion correction	-0.024219009	Eh

Report data

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