indanofan_CONF8_water

Title:	indanofan_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367552
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_CONF8_water
Cl	-3.759432	-0.643494	0.328866
O	0.478757	3.718983	0.029398
O	1.288311	0.323411	2.601350
O	1.778373	-0.617865	-1.987278
C	0.517565	2.301663	0.131570
C	1.912262	1.726471	-0.021301
C	2.041820	0.230445	0.286617
C	0.198875	3.125165	1.293008
C	3.523256	-0.144073	0.560463
C	-0.580963	1.583295	-0.588132
C	1.246405	-0.205303	1.513731
C	1.493055	-0.674056	-0.812945
C	0.434884	-1.380550	1.154430
C	0.571383	-1.646735	-0.201762
C	4.511120	0.243492	-0.527613
C	-1.575588	0.920092	0.121295
C	-0.578207	1.530055	-1.979596
C	-0.410319	-2.132028	1.954577
C	-0.137550	-2.669745	-0.810020
C	-2.536693	0.196113	-0.565940
C	-1.548088	0.805041	-2.651040
C	-1.117879	-3.161435	1.351669
C	-0.985248	-3.425498	-0.013242
C	-2.532960	0.123648	-1.948900
H	2.256844	1.899844	-1.044517
H	2.591200	2.279869	0.632000
H	-0.828239	3.214340	1.635770
H	0.951559	3.276566	2.061374
H	3.589321	-1.218703	0.750158
H	3.806527	0.352432	1.491569
H	4.532620	1.319048	-0.697314
H	5.513807	-0.054424	-0.221264
H	4.306825	-0.244407	-1.479265
H	-1.592276	0.954351	1.203256
H	0.192537	2.043263	-2.540370
H	-0.523309	-1.920903	3.009877
H	-0.039541	-2.871825	-1.868526
H	-1.540571	0.761330	-3.731945
H	-1.790220	-3.767696	1.943805
H	-1.557767	-4.230942	-0.453315
H	-3.283827	-0.449263	-2.474862

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	1.732255
O2	C8	1.423961
O2	C5	1.421528
O3	C11	1.210045
O4	C12	1.209802
C5	C8	1.458992
C5	C6	1.516376
C5	C10	1.496926
C6	H25	1.093511
C6	H26	1.092707
C6	C7	1.532871
C7	C9	1.552388
C7	C11	1.525900
C7	C12	1.525877
C8	H28	1.086205
C8	H27	1.086463
C9	C15	1.519866
C9	H29	1.093242
C9	H30	1.092574
C10	C16	1.390109
C10	C17	1.392485
C11	C13	1.472708
C12	C14	1.472796
C13	C14	1.388792
C13	C18	1.385396
C14	C19	1.385321
C15	H31	1.089074
C15	H32	1.089947
C15	H33	1.088772
C16	H34	1.082632
C16	C20	1.385699
C17	H35	1.082542
C17	C21	1.384612
C18	H36	1.082127
C18	C22	1.387018
C19	C23	1.387303
C19	H37	1.082071
C20	C24	1.384862
C21	C24	1.388261
C21	H38	1.081815
C22	H39	1.081767
C22	C23	1.396532
C23	H40	1.081750
C24	H41	1.081048

Solvation input


CPCM Dielectric	-0.03550639Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.32071705	Eh
Nuclear Repulsion	2304.68998837	Eh
Electronic Energy	-3763.01070542	Eh
One Electron Energy	-6575.56435025	Eh
Two Electron Energy	2812.55364483	Eh
Potential Energy	-2911.68386965	Eh
Kinetic Energy	1453.36315260	Eh
Virial Ratio	2.00341110
Dispersion correction	-0.028840551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.93478	-21.19706	-0.26228
y	2.11177	-4.01402	-1.90225
z	-2.06648	2.28519	0.21872
μ [Debye]			4.91244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32071705	Eh
Final Single Point Energy	-1458.3495576
CPCM Dielectric	-0.03550639	Eh
Nuclear Repulsion	2304.68998837	Eh
Dispersion correction	-0.028840551	Eh

Report data

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