indanofan_CONF25_octanol

Title:	indanofan_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367607
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_CONF25_octanol
Cl	-3.335824	2.978823	1.964572
O	0.554980	0.578560	-2.501801
O	0.266143	-0.021265	2.035305
O	3.267952	-0.749827	-1.516067
C	0.296707	1.348996	-1.343454
C	1.475917	1.504547	-0.405795
C	1.944169	0.210164	0.285779
C	0.350410	1.973570	-2.666846
C	3.124521	0.538022	1.212540
C	-1.045504	1.120536	-0.719492
C	0.821223	-0.472029	1.062481
C	2.337229	-0.837266	-0.752552
C	0.543655	-1.775010	0.430622
C	1.414538	-1.981612	-0.631402
C	3.706090	-0.653331	1.957698
C	-1.526637	2.042597	0.205457
C	-1.808489	0.002456	-1.032468
C	-0.429126	-2.707987	0.757579
C	1.342732	-3.128651	-1.408293
C	-2.750902	1.825749	0.810024
C	-3.033153	-0.200306	-0.410846
C	-0.505717	-3.854298	-0.016952
C	0.368694	-4.061232	-1.088911
C	-3.515967	0.705734	0.519078
H	2.326911	1.910444	-0.958450
H	1.235759	2.240206	0.365274
H	-0.574266	2.259134	-3.160977
H	1.225095	2.551799	-2.952810
H	2.788882	1.292998	1.927828
H	3.902427	1.011879	0.609246
H	4.535581	-0.328574	2.586442
H	2.977551	-1.131191	2.615059
H	4.098047	-1.417136	1.283529
H	-0.949654	2.924254	0.455230
H	-1.450525	-0.721262	-1.752463
H	-1.108276	-2.544503	1.584452
H	2.020122	-3.289836	-2.237097
H	-3.618225	-1.079097	-0.648945
H	-1.255053	-4.602882	0.205409
H	0.278984	-4.965437	-1.676942
H	-4.468518	0.543410	1.005624

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	1.733405
O2	C5	1.414936
O2	C8	1.419557
O3	C11	1.207348
O4	C12	1.206999
C5	C8	1.464358
C5	C10	1.497683
C5	C6	1.514575
C6	C7	1.540442
C6	H25	1.092873
C6	H26	1.092436
C7	C9	1.536101
C7	C12	1.526348
C7	C11	1.526323
C8	H27	1.086618
C8	H28	1.086829
C9	H30	1.092539
C9	H29	1.092831
C9	C15	1.520791
C10	C16	1.391839
C10	C17	1.389317
C11	C13	1.474466
C12	C14	1.474979
C13	C14	1.388890
C13	C18	1.386957
C14	C19	1.387233
C15	H31	1.090340
C15	H33	1.091573
C15	H32	1.091441
C16	C20	1.382515
C16	H34	1.082873
C17	H35	1.081803
C17	C21	1.388282
C18	C22	1.385566
C18	H36	1.082447
C19	C23	1.385807
C19	H37	1.082476
C20	C24	1.387230
C21	H38	1.082254
C21	C24	1.385199
C22	C23	1.398754
C22	H39	1.082279
C23	H40	1.082319
C24	H41	1.081864

Solvation input


CPCM Dielectric	-0.03186562Eh
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	-1458.33135786	Eh
Nuclear Repulsion	2254.53455794	Eh
Electronic Energy	-3712.86591581	Eh
One Electron Energy	-6475.81846061	Eh
Two Electron Energy	2762.95254480	Eh
Potential Energy	-2911.68708492	Eh
Kinetic Energy	1453.35572706	Eh
Virial Ratio	2.00342355
Dispersion correction	-0.026599411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.91019	-16.45954	-0.54935
y	-8.85533	7.90163	-0.95370
z	-3.29681	2.73669	-0.56012
μ [Debye]			3.13895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.33135786	Eh
Final Single Point Energy	-1458.35795728
CPCM Dielectric	-0.03186562	Eh
Nuclear Repulsion	2254.53455794	Eh
Dispersion correction	-0.026599411	Eh

Report data

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