tecloftalam_CONF3_octanol

Title:	tecloftalam_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400717
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H5Cl6NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
tecloftalam_CONF3_octanol
Cl	0.198461	-2.008333	1.661543
Cl	4.286983	1.893347	-0.892196
Cl	3.095959	-2.947617	1.079326
Cl	5.126029	-0.996417	-0.213996
Cl	-2.864362	-1.332683	-1.799741
Cl	-5.945405	-0.977152	-1.786379
O	-0.636147	1.538266	1.916195
O	0.329708	2.710899	-0.903484
O	2.039538	3.618068	0.223494
N	-1.410961	0.349043	0.116661
C	0.927423	0.353608	0.605060
C	1.849414	1.249845	0.074320
C	-0.463864	0.819654	0.956336
C	1.319729	-0.935161	0.929807
C	3.150986	0.832140	-0.174281
C	-2.791430	0.532154	0.171916
C	2.621904	-1.357656	0.684784
C	3.535533	-0.474266	0.117954
C	-3.591888	-0.214134	-0.705556
C	-3.414444	1.423631	1.044048
C	1.436663	2.666036	-0.186574
C	-4.972645	-0.061858	-0.700954
C	-4.792305	1.554453	1.039134
C	-5.582978	0.819780	0.174800
H	-1.066659	-0.205522	-0.655723
H	-2.832174	2.020457	1.725510
H	-5.257024	2.250178	1.724489
H	-6.658329	0.929492	0.175405
H	0.028318	3.627864	-1.018015

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	C14	1.715919
Cl2	C15	1.712323
Cl3	C17	1.705394
Cl4	C18	1.706608
Cl5	C19	1.725598
Cl6	C22	1.721096
O7	C13	1.211369
O8	C21	1.319592
O8	H29	0.971997
O9	C21	1.199158
N10	C13	1.350378
N10	H25	1.011268
N10	C16	1.393656
C11	C13	1.508732
C11	C14	1.385745
C11	C12	1.391040
C12	C15	1.389377
C12	C21	1.498007
C14	C17	1.390754
C15	C18	1.392830
C16	C19	1.402724
C16	C20	1.394092
C17	C18	1.391543
C19	C22	1.389136
C20	C23	1.384066
C20	H26	1.076861
C22	C24	1.384463
C23	C24	1.382744
C23	H27	1.081531
C24	H28	1.080933

Solvation input


CPCM Dielectric	-0.02734634Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3578.30891548	Eh
Nuclear Repulsion	2986.31440278	Eh
Electronic Energy	-6564.62331826	Eh
One Electron Energy	-10873.09638673	Eh
Two Electron Energy	4308.47306847	Eh
Potential Energy	-7149.52993015	Eh
Kinetic Energy	3571.22101467	Eh
Virial Ratio	2.00198473
Dispersion correction	-0.017664076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.01686	18.85137	-1.16550
y	16.75771	-16.82996	-0.07226
z	4.48847	-5.47177	-0.98330
μ [Debye]			3.88030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3578.30891548	Eh
Final Single Point Energy	-3578.32657956
CPCM Dielectric	-0.02734634	Eh
Nuclear Repulsion	2986.31440278	Eh
Dispersion correction	-0.017664076	Eh

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