indanofan_CONF22_octanol

Title:	indanofan_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367609
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_CONF22_octanol
Cl	-3.883183	-0.794578	-0.790985
O	0.757789	1.239353	-2.228117
O	0.695933	0.403921	2.544803
O	2.889879	-0.869247	-1.426754
C	0.610889	1.809389	-0.940317
C	1.834973	1.705044	-0.050995
C	2.108981	0.318148	0.560607
C	0.682945	2.653159	-2.135571
C	3.418559	0.318325	1.381989
C	-0.731917	1.600123	-0.311311
C	0.980706	-0.123680	1.496776
C	2.106687	-0.767660	-0.513523
C	0.334346	-1.317284	0.924953
C	0.983363	-1.686149	-0.245390
C	4.684942	0.750724	0.658457
C	-1.599760	0.634334	-0.807246
C	-1.113973	2.367892	0.785033
C	-0.777847	-2.007467	1.382925
C	0.540512	-2.758781	-1.004797
C	-2.822235	0.436499	-0.186051
C	-2.342193	2.159115	1.389152
C	-1.231345	-3.071621	0.620187
C	-0.579629	-3.443188	-0.559539
C	-3.208666	1.184821	0.912777
H	2.703975	1.999200	-0.641823
H	1.758328	2.431385	0.762377
H	-0.224922	3.105232	-2.525569
H	1.600028	3.192778	-2.358589
H	3.566182	-0.683796	1.794596
H	3.258650	0.978846	2.237773
H	5.524224	0.700537	1.353596
H	4.929197	0.112267	-0.188347
H	4.632301	1.779553	0.302186
H	-1.320588	0.026046	-1.656936
H	-0.449488	3.128480	1.175352
H	-1.287360	-1.713907	2.291519
H	1.042545	-3.046606	-1.919478
H	-2.632814	2.756599	2.243154
H	-2.106149	-3.624137	0.936614
H	-0.961893	-4.277413	-1.133054
H	-4.164637	1.016930	1.390214

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	1.734101
O2	C5	1.415962
O2	C8	1.418807
O3	C11	1.207402
O4	C12	1.207353
C5	C6	1.516629
C5	C8	1.464845
C5	C10	1.497521
C6	H26	1.093170
C6	H25	1.091224
C6	C7	1.540330
C7	C9	1.545853
C7	C11	1.531218
C7	C12	1.527331
C8	H28	1.087183
C8	H27	1.086596
C9	H29	1.093747
C9	H30	1.092806
C9	C15	1.521247
C10	C17	1.391907
C10	C16	1.389911
C11	C13	1.472906
C12	C14	1.475593
C13	C18	1.386746
C13	C14	1.388160
C14	C19	1.386851
C15	H31	1.090931
C15	H33	1.090041
C15	H32	1.088285
C16	C20	1.385448
C16	H34	1.081630
C17	C21	1.384584
C17	H35	1.082767
C18	C22	1.385588
C18	H36	1.082277
C19	C23	1.386140
C19	H37	1.082369
C20	C24	1.384463
C21	C24	1.388149
C21	H38	1.082020
C22	H39	1.081981
C22	C23	1.398052
C23	H40	1.082117
C24	H41	1.081672

Solvation input


CPCM Dielectric	-0.03102585Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.32822631	Eh
Nuclear Repulsion	2291.96615540	Eh
Electronic Energy	-3750.29438172	Eh
One Electron Energy	-6550.63746851	Eh
Two Electron Energy	2800.34308679	Eh
Potential Energy	-2911.67137348	Eh
Kinetic Energy	1453.34314716	Eh
Virial Ratio	2.00343008
Dispersion correction	-0.027893800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.40309	-20.91454	-0.51145
y	8.41641	-7.96791	0.44850
z	4.91660	-4.28165	0.63495
μ [Debye]			2.36524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32822631	Eh
Final Single Point Energy	-1458.35612011
CPCM Dielectric	-0.03102585	Eh
Nuclear Repulsion	2291.9661554	Eh
Dispersion correction	-0.027893800	Eh

Report data

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