indanofan_CONF4_octanol

Title:	indanofan_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367597
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_CONF4_octanol
Cl	-3.750851	-0.648953	0.537788
O	0.336842	3.770036	-0.203958
O	1.464083	0.502466	2.472314
O	1.877863	-0.585071	-2.091068
C	0.449130	2.363703	-0.038303
C	1.862921	1.853635	-0.240385
C	2.107990	0.382020	0.129253
C	0.156553	3.231239	1.099180
C	3.627431	0.160847	0.293919
C	-0.653429	1.563918	-0.659702
C	1.378042	-0.042674	1.397733
C	1.569083	-0.583346	-0.923700
C	0.549958	-1.223446	1.086802
C	0.645835	-1.524226	-0.266590
C	4.051094	-1.262191	0.623249
C	-1.602657	0.929587	0.134060
C	-0.706915	1.416409	-2.042871
C	-0.273012	-1.954326	1.928695
C	-0.083327	-2.560926	-0.827463
C	-2.580149	0.148236	-0.461276
C	-1.693693	0.635778	-2.622774
C	-0.998628	-2.997032	1.373255
C	-0.907540	-3.295086	0.011797
C	-2.637031	-0.010426	-1.836055
H	2.150918	1.989233	-1.287339
H	2.540019	2.476315	0.348620
H	-0.852449	3.294767	1.497782
H	0.942466	3.452885	1.816263
H	3.973029	0.836964	1.079319
H	4.108995	0.486621	-0.631508
H	3.632649	-1.613428	1.567942
H	3.769371	-1.975036	-0.153263
H	5.136245	-1.308584	0.718675
H	-1.572509	1.032799	1.211033
H	0.026811	1.906892	-2.670795
H	-0.354529	-1.717942	2.981687
H	-0.016530	-2.789183	-1.883206
H	-1.732223	0.522616	-3.698094
H	-1.654902	-3.586704	1.999640
H	-1.495386	-4.109504	-0.390719
H	-3.402100	-0.625067	-2.291050

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	1.733258
O2	C8	1.421610
O2	C5	1.420501
O3	C11	1.208017
O4	C12	1.207517
C5	C8	1.460167
C5	C6	1.516513
C5	C10	1.497140
C6	C7	1.536991
C6	H25	1.094277
C6	H26	1.092300
C7	C9	1.544258
C7	C12	1.526782
C7	C11	1.523887
C8	H28	1.086736
C8	H27	1.086740
C9	C15	1.520850
C9	H29	1.092440
C9	H30	1.092908
C10	C16	1.390492
C10	C17	1.392040
C11	C13	1.475339
C12	C14	1.472900
C13	C14	1.389723
C13	C18	1.385731
C14	C19	1.386002
C15	H31	1.091288
C15	H33	1.090326
C15	H32	1.091094
C16	H34	1.082327
C16	C20	1.385794
C17	H35	1.083151
C17	C21	1.385425
C18	H36	1.082273
C18	C22	1.386459
C19	C23	1.386606
C19	H37	1.082200
C20	C24	1.385073
C21	C24	1.387946
C21	H38	1.081944
C22	H39	1.082020
C22	C23	1.396675
C23	H40	1.082062
C24	H41	1.081728

Solvation input


CPCM Dielectric	-0.02919673Eh
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	-1458.32939332	Eh
Nuclear Repulsion	2312.27900266	Eh
Electronic Energy	-3770.60839598	Eh
One Electron Energy	-6590.54347645	Eh
Two Electron Energy	2819.93508047	Eh
Potential Energy	-2911.68516446	Eh
Kinetic Energy	1453.35577114	Eh
Virial Ratio	2.00342216
Dispersion correction	-0.029365453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.67631	-19.99139	-0.31509
y	-0.73695	-0.98516	-1.72211
z	-0.51772	0.74186	0.22414
μ [Debye]			4.48625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32939332	Eh
Final Single Point Energy	-1458.35875877
CPCM Dielectric	-0.02919673	Eh
Nuclear Repulsion	2312.27900266	Eh
Dispersion correction	-0.029365453	Eh

Report data

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