indanofan_CONF35_water

Title:	indanofan_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367568
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_CONF35_water
Cl	-3.416320	1.226551	2.099560
O	0.991381	1.889567	-2.485692
O	0.642246	0.251084	2.378997
O	2.683313	-0.570963	-1.787562
C	0.556936	1.956956	-1.137879
C	1.647344	1.799757	-0.098413
C	1.978922	0.361145	0.347330
C	0.574891	3.151574	-1.981878
C	3.356201	0.371829	1.038348
C	-0.750081	1.282710	-0.865243
C	0.924160	-0.205458	1.294425
C	1.974801	-0.632202	-0.809023
C	0.347526	-1.415235	0.686171
C	0.969215	-1.673037	-0.530247
C	3.812956	-0.967557	1.594513
C	-1.428998	1.570540	0.314767
C	-1.273584	0.344354	-1.747798
C	-0.674761	-2.222900	1.158904
C	0.596135	-2.754275	-1.312579
C	-2.599946	0.893253	0.607411
C	-2.452737	-0.317322	-1.440384
C	-1.057014	-3.300838	0.374274
C	-0.426820	-3.565163	-0.843790
C	-3.125146	-0.054473	-0.256781
H	2.558663	2.254563	-0.492661
H	1.382586	2.374747	0.792598
H	-0.357831	3.536736	-2.383249
H	1.360724	3.890072	-1.846715
H	3.318936	1.115144	1.838259
H	4.084055	0.737175	0.310581
H	3.897592	-1.731040	0.819636
H	4.797941	-0.860449	2.048314
H	3.144234	-1.348818	2.367387
H	-1.038724	2.307920	1.004932
H	-0.756553	0.109238	-2.667757
H	-1.167652	-2.015436	2.099598
H	1.076769	-2.957639	-2.260372
H	-2.850056	-1.055171	-2.124358
H	-1.858698	-3.947082	0.705590
H	-0.749800	-4.414318	-1.430981
H	-4.036780	-0.582016	-0.011779

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	1.733223
O2	C8	1.421251
O2	C5	1.417704
O3	C11	1.210042
O4	C12	1.209660
C5	C8	1.462795
C5	C10	1.495738
C5	C6	1.514659
C6	H25	1.092146
C6	H26	1.092983
C6	C7	1.542153
C7	C9	1.540947
C7	C12	1.524437
C7	C11	1.526614
C8	H28	1.086822
C8	H27	1.086010
C9	H30	1.092197
C9	H29	1.092595
C9	C15	1.520493
C10	C16	1.391473
C10	C17	1.390493
C11	C13	1.471747
C12	C14	1.473858
C13	C18	1.385955
C13	C14	1.390191
C14	C19	1.385752
C15	H31	1.091102
C15	H32	1.089772
C15	H33	1.090818
C16	H34	1.082761
C16	C20	1.384008
C17	H35	1.081168
C17	C21	1.386622
C18	C22	1.386979
C18	H36	1.082076
C19	H37	1.081979
C19	C23	1.386989
C20	C24	1.385946
C21	C24	1.386412
C21	H38	1.081713
C22	H39	1.081711
C22	C23	1.396672
C23	H40	1.081746
C24	H41	1.081390

Solvation input


CPCM Dielectric	-0.03989511Eh
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	-1458.32206785	Eh
Nuclear Repulsion	2304.41141211	Eh
Electronic Energy	-3762.73347996	Eh
One Electron Energy	-6575.54417993	Eh
Two Electron Energy	2812.81069998	Eh
Potential Energy	-2911.68477923	Eh
Kinetic Energy	1453.36271138	Eh
Virial Ratio	2.00341233
Dispersion correction	-0.028784333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.82255	-17.65463	-0.83207
y	-4.11042	3.21029	-0.90014
z	-3.98178	3.81904	-0.16274
μ [Debye]			3.14308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32206785	Eh
Final Single Point Energy	-1458.35085218
CPCM Dielectric	-0.03989511	Eh
Nuclear Repulsion	2304.41141211	Eh
Dispersion correction	-0.028784333	Eh

Report data

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