indanofan_CONF23_octanol

Title:	indanofan_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367608
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_CONF23_octanol
Cl	-3.742447	-0.600243	0.536651
O	0.529920	3.704217	-0.010632
O	1.449493	0.239251	2.415278
O	1.624466	-0.564604	-2.217045
C	0.556745	2.286046	0.058836
C	1.930533	1.698923	-0.206463
C	2.065646	0.195659	0.056161
C	0.339246	3.090957	1.257393
C	3.557426	-0.237313	0.091009
C	-0.606773	1.598947	-0.585909
C	1.361174	-0.271104	1.323730
C	1.415015	-0.661973	-1.032414
C	0.523790	-1.440222	0.988075
C	0.536520	-1.651285	-0.384429
C	4.424736	0.409688	1.159299
C	-1.546251	0.925481	0.186841
C	-0.727880	1.593234	-1.972806
C	-0.256196	-2.219799	1.827018
C	-0.230486	-2.646565	-0.968667
C	-2.582098	0.245456	-0.434824
C	-1.769714	0.910321	-2.578247
C	-1.020097	-3.222376	1.248361
C	-1.009650	-3.431912	-0.132319
C	-2.703838	0.224034	-1.813899
H	2.209605	1.883691	-1.248650
H	2.651070	2.243274	0.405278
H	-0.657372	3.186565	1.680258
H	1.150125	3.215078	1.969989
H	3.976253	-0.017071	-0.894223
H	3.601997	-1.324117	0.206330
H	5.430891	-0.006297	1.097117
H	4.519948	1.486890	1.026308
H	4.063222	0.223892	2.169233
H	-1.467106	0.923387	1.266441
H	-0.000722	2.114447	-2.583296
H	-0.275999	-2.051620	2.895994
H	-0.227249	-2.804495	-2.039311
H	-1.858993	0.903945	-3.656480
H	-1.644163	-3.848487	1.872455
H	-1.626167	-4.215827	-0.552138
H	-3.512735	-0.314073	-2.289667

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	1.733603
O2	C8	1.421384
O2	C5	1.420125
O3	C11	1.208197
O4	C12	1.206939
C5	C8	1.460043
C5	C6	1.517363
C5	C10	1.497189
C6	H26	1.090742
C6	H25	1.094611
C6	C7	1.532002
C7	C9	1.553733
C7	C12	1.530963
C7	C11	1.523443
C8	H28	1.086611
C8	H27	1.086832
C9	H30	1.093814
C9	H29	1.092980
C9	C15	1.520553
C10	C16	1.390438
C10	C17	1.392186
C11	C13	1.476724
C12	C14	1.473220
C13	C14	1.388696
C13	C18	1.385620
C14	C19	1.385718
C15	H33	1.088659
C15	H32	1.089549
C15	H31	1.090531
C16	H34	1.082499
C16	C20	1.386319
C17	H35	1.083107
C17	C21	1.385044
C18	H36	1.082306
C18	C22	1.386921
C19	C23	1.386847
C19	H37	1.082234
C20	C24	1.384604
C21	C24	1.388454
C21	H38	1.081942
C22	H39	1.082112
C22	C23	1.396528
C23	H40	1.082065
C24	H41	1.081771

Solvation input


CPCM Dielectric	-0.02912245Eh
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	-1458.32795690	Eh
Nuclear Repulsion	2301.60120879	Eh
Electronic Energy	-3759.92916569	Eh
One Electron Energy	-6569.33055223	Eh
Two Electron Energy	2809.40138654	Eh
Potential Energy	-2911.67389801	Eh
Kinetic Energy	1453.34594111	Eh
Virial Ratio	2.00342796
Dispersion correction	-0.028724638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.71821	-20.89832	-0.18011
y	2.22199	-4.02090	-1.79890
z	0.50968	-0.34650	0.16317
μ [Debye]			4.61399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.3279569	Eh
Final Single Point Energy	-1458.35668153
CPCM Dielectric	-0.02912245	Eh
Nuclear Repulsion	2301.60120879	Eh
Dispersion correction	-0.028724638	Eh

Report data

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