indanofan_CONF35_octanol

Title:	indanofan_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367599
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_CONF35_octanol
Cl	-3.428300	1.229833	2.101534
O	0.983062	1.878235	-2.482159
O	0.646243	0.247564	2.377809
O	2.698810	-0.581643	-1.780614
C	0.553844	1.951983	-1.135289
C	1.649125	1.795926	-0.099758
C	1.984511	0.358789	0.347888
C	0.571548	3.142264	-1.987076
C	3.360625	0.372668	1.041150
C	-0.756248	1.283922	-0.859885
C	0.929452	-0.208273	1.295643
C	1.983600	-0.635163	-0.809524
C	0.351211	-1.417534	0.683760
C	0.973388	-1.674686	-0.531798
C	3.820136	-0.964405	1.601464
C	-1.434382	1.568906	0.321308
C	-1.285593	0.354676	-1.748613
C	-0.670158	-2.226644	1.156374
C	0.601890	-2.756927	-1.313776
C	-2.610422	0.898164	0.609322
C	-2.468947	-0.301217	-1.445548
C	-1.050957	-3.305231	0.372346
C	-0.420378	-3.568772	-0.845822
C	-3.140722	-0.041059	-0.261052
H	2.558020	2.249468	-0.501580
H	1.391241	2.373244	0.792082
H	-0.362458	3.527980	-2.386539
H	1.358096	3.882113	-1.859236
H	3.323366	1.116969	1.840584
H	4.089992	0.736492	0.313693
H	3.908057	-1.730831	0.829475
H	4.805203	-0.854386	2.055403
H	3.153083	-1.345161	2.376427
H	-1.040728	2.299324	1.017031
H	-0.770580	0.124948	-2.671429
H	-1.162034	-2.019837	2.098170
H	1.083336	-2.958723	-2.261966
H	-2.870342	-1.032937	-2.134316
H	-1.850938	-3.953817	0.704641
H	-0.741763	-4.419147	-1.432925
H	-4.056870	-0.563568	-0.020716

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	1.733674
O2	C8	1.418527
O2	C5	1.415530
O3	C11	1.207923
O4	C12	1.207231
C5	C8	1.463770
C5	C10	1.496160
C5	C6	1.515361
C6	H25	1.092360
C6	H26	1.093242
C6	C7	1.542152
C7	C9	1.540940
C7	C12	1.525629
C7	C11	1.527399
C8	H28	1.087372
C8	H27	1.086607
C9	H30	1.092492
C9	H29	1.092917
C9	C15	1.520811
C10	C16	1.391509
C10	C17	1.390519
C11	C13	1.473457
C12	C14	1.475896
C13	C18	1.386080
C13	C14	1.389537
C14	C19	1.385910
C15	H31	1.091378
C15	H32	1.090193
C15	H33	1.091102
C16	H34	1.082822
C16	C20	1.384167
C17	H35	1.081482
C17	C21	1.386496
C18	C22	1.386744
C18	H36	1.082447
C19	H37	1.082394
C19	C23	1.386761
C20	C24	1.385969
C21	C24	1.386360
C21	H38	1.082097
C22	H39	1.082152
C22	C23	1.396788
C23	H40	1.082181
C24	H41	1.081714

Solvation input


CPCM Dielectric	-0.03223044Eh
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	-1458.33012789	Eh
Nuclear Repulsion	2302.22620338	Eh
Electronic Energy	-3760.55633127	Eh
One Electron Energy	-6571.02516927	Eh
Two Electron Energy	2810.46883800	Eh
Potential Energy	-2911.68389036	Eh
Kinetic Energy	1453.35376247	Eh
Virial Ratio	2.00342406
Dispersion correction	-0.028681331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.86205	-17.59997	-0.73793
y	-4.08801	3.26890	-0.81912
z	-4.00232	3.80400	-0.19832
μ [Debye]			2.84729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.33012789	Eh
Final Single Point Energy	-1458.35880922
CPCM Dielectric	-0.03223044	Eh
Nuclear Repulsion	2302.22620338	Eh
Dispersion correction	-0.028681331	Eh

Report data

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