indanofan_CONF74_octanol

Title:	indanofan_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367588
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_CONF74_octanol
Cl	-2.811548	0.364277	-3.484763
O	0.367353	3.539293	-0.108971
O	2.030544	0.608629	2.585564
O	0.913897	-1.126165	-1.642627
C	0.422649	2.143444	0.147121
C	1.723023	1.498875	-0.293218
C	1.956767	0.071392	0.212176
C	0.418250	3.106788	1.243984
C	3.445031	-0.336886	0.033552
C	-0.832818	1.397145	-0.178668
C	1.637436	-0.105025	1.694358
C	1.075735	-0.981152	-0.455240
C	0.786598	-1.299704	1.850572
C	0.463927	-1.811319	0.601006
C	3.999481	-0.208741	-1.376255
C	-1.215921	1.267536	-1.510911
C	-1.592589	0.794685	0.816172
C	0.285931	-1.867956	3.011554
C	-0.370533	-2.908917	0.464870
C	-2.339368	0.525064	-1.824376
C	-2.715281	0.048729	0.483886
C	-0.550895	-2.966040	2.881212
C	-0.876415	-3.479305	1.623146
C	-3.094567	-0.097516	-0.840297
H	1.757304	1.491239	-1.386291
H	2.553599	2.127561	0.037920
H	-0.486406	3.268845	1.824224
H	1.342936	3.319590	1.773256
H	3.575163	-1.365064	0.383587
H	4.030944	0.293490	0.707177
H	3.474056	-0.834888	-2.095758
H	3.972796	0.818937	-1.738119
H	5.044251	-0.522203	-1.378106
H	-0.633422	1.732725	-2.296450
H	-1.307692	0.899431	1.855418
H	0.531720	-1.467458	3.986625
H	-0.628914	-3.302167	-0.509811
H	-3.298613	-0.427031	1.260961
H	-0.964846	-3.432824	3.765392
H	-1.537895	-4.333185	1.556387
H	-3.966302	-0.682426	-1.101227

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	1.733693
O2	C8	1.421316
O2	C5	1.420224
O3	C11	1.207512
O4	C12	1.207107
C5	C8	1.459849
C5	C6	1.516687
C5	C10	1.496428
C6	H26	1.093048
C6	H25	1.093637
C6	C7	1.532242
C7	C11	1.526420
C7	C9	1.553553
C7	C12	1.526273
C8	H28	1.086489
C8	H27	1.086896
C9	H29	1.093896
C9	C15	1.520326
C9	H30	1.092904
C10	C17	1.389214
C10	C16	1.392278
C11	C13	1.474987
C12	C14	1.476192
C13	C14	1.388266
C13	C18	1.386166
C14	C19	1.385488
C15	H31	1.088952
C15	H33	1.090782
C15	H32	1.089853
C16	H34	1.082948
C16	C20	1.382627
C17	C21	1.388273
C17	H35	1.082668
C18	C22	1.386743
C18	H36	1.082393
C19	H37	1.082317
C19	C23	1.386673
C20	C24	1.387928
C21	C24	1.385174
C21	H38	1.081882
C22	H39	1.082135
C22	C23	1.397188
C23	H40	1.082185
C24	H41	1.081724

Solvation input


CPCM Dielectric	-0.03086953Eh
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	-1458.32880587	Eh
Nuclear Repulsion	2264.39991404	Eh
Electronic Energy	-3722.72871992	Eh
One Electron Energy	-6494.93596072	Eh
Two Electron Energy	2772.20724080	Eh
Potential Energy	-2911.67433646	Eh
Kinetic Energy	1453.34553059	Eh
Virial Ratio	2.00342883
Dispersion correction	-0.027337518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.51719	-16.76637	-0.24917
y	-2.54960	0.55351	-1.99609
z	10.94091	-8.88163	2.05928
μ [Debye]			7.31715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32880587	Eh
Final Single Point Energy	-1458.35614339
CPCM Dielectric	-0.03086953	Eh
Nuclear Repulsion	2264.39991404	Eh
Dispersion correction	-0.027337518	Eh

Report data

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