indanofan_CONF1_octanol

Title:	indanofan_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367620
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_CONF1_octanol
Cl	-3.918463	-0.835697	-0.355245
O	0.588466	1.062992	-2.309356
O	0.695439	0.476898	2.373815
O	3.081095	-0.700847	-1.504800
C	0.494691	1.796177	-1.101924
C	1.755124	1.806995	-0.261061
C	2.131901	0.468680	0.407296
C	0.503438	2.477031	-2.398789
C	3.454757	0.649612	1.166762
C	-0.809398	1.657822	-0.379617
C	1.030808	-0.039612	1.335035
C	2.237937	-0.633757	-0.643644
C	0.467682	-1.273255	0.755141
C	1.156162	-1.606739	-0.404876
C	3.962592	-0.595137	1.879415
C	-1.677831	0.619404	-0.691790
C	-1.150256	2.560114	0.624418
C	-0.609365	-2.028177	1.195679
C	0.788423	-2.704889	-1.168515
C	-2.859277	0.485013	0.019859
C	-2.337755	2.412446	1.320683
C	-0.985341	-3.120257	0.430546
C	-0.294942	-3.454517	-0.738284
C	-3.202994	1.366081	1.030227
H	2.597462	2.106415	-0.889667
H	1.667433	2.568082	0.517667
H	-0.425574	2.869204	-2.803199
H	1.404017	2.986630	-2.732059
H	3.321063	1.459549	1.887940
H	4.205389	0.995547	0.452015
H	4.152711	-1.419410	1.190307
H	4.904740	-0.375894	2.382459
H	3.268434	-0.950500	2.642484
H	-1.432083	-0.089116	-1.471204
H	-0.485940	3.379279	0.869384
H	-1.150456	-1.764557	2.095101
H	1.320893	-2.964172	-2.074438
H	-2.595702	3.113616	2.103373
H	-1.830651	-3.723019	0.735157
H	-0.618354	-4.310799	-1.315528
H	-4.123771	1.244062	1.584510

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	1.734028
O2	C8	1.419413
O2	C5	1.415714
O3	C11	1.207609
O4	C12	1.207065
C5	C8	1.464752
C5	C10	1.497170
C5	C6	1.515209
C6	C7	1.542644
C6	H25	1.092855
C6	H26	1.092410
C7	C9	1.536058
C7	C12	1.526789
C7	C11	1.526914
C8	H28	1.087107
C8	H27	1.086467
C9	H30	1.092695
C9	H29	1.092689
C9	C15	1.521569
C10	C16	1.389223
C10	C17	1.392265
C11	C13	1.474877
C12	C14	1.474429
C13	C18	1.387087
C13	C14	1.389552
C14	C19	1.387195
C15	H31	1.091073
C15	H32	1.090304
C15	H33	1.091060
C16	H34	1.081609
C16	C20	1.385756
C17	H35	1.082754
C17	C21	1.384465
C18	C22	1.385433
C18	H36	1.082236
C19	H37	1.082335
C19	C23	1.385901
C20	C24	1.383931
C21	H38	1.082026
C21	C24	1.388482
C22	H39	1.081970
C22	C23	1.398050
C23	H40	1.082139
C24	H41	1.081642

Solvation input


CPCM Dielectric	-0.03089816Eh
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	-1458.33119388	Eh
Nuclear Repulsion	2293.99019450	Eh
Electronic Energy	-3752.32138839	Eh
One Electron Energy	-6554.73798490	Eh
Two Electron Energy	2802.41659651	Eh
Potential Energy	-2911.68069636	Eh
Kinetic Energy	1453.34950247	Eh
Virial Ratio	2.00342773
Dispersion correction	-0.027951973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.88794	-19.39617	-0.50823
y	5.98139	-5.47819	0.50321
z	5.39065	-5.05189	0.33876
μ [Debye]			2.01152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.33119388	Eh
Final Single Point Energy	-1458.35914586
CPCM Dielectric	-0.03089816	Eh
Nuclear Repulsion	2293.9901945	Eh
Dispersion correction	-0.027951973	Eh

Report data

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