tecloftalam_CONF4_octanol

Title:	tecloftalam_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400716
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_CONF4_octanol
Cl	-0.265400	-1.795319	-1.426573
Cl	3.893242	1.786144	1.458919
Cl	1.831515	-3.063466	0.467816
Cl	3.888772	-1.270023	1.926708
Cl	-3.654899	-0.718050	-2.013376
Cl	-5.061098	-1.905743	0.512362
O	0.279955	1.773214	-2.724944
O	0.674940	3.421620	-0.173815
O	2.787985	3.406229	-0.916539
N	-1.463969	1.165749	-1.436859
C	0.818037	0.578982	-0.774835
C	1.790046	1.377397	-0.179111
C	-0.149283	1.221908	-1.731128
C	0.849406	-0.795475	-0.594154
C	2.739496	0.806236	0.655968
C	-2.063838	0.618605	-0.292625
C	1.803990	-1.373509	0.237164
C	2.738449	-0.568269	0.880051
C	-3.128204	-0.275154	-0.439605
C	-1.642762	0.968685	0.983550
C	1.825172	2.847572	-0.471172
C	-3.745351	-0.810062	0.685142
C	-2.245769	0.406621	2.095516
C	-3.299769	-0.478465	1.954866
H	-2.075030	1.526697	-2.161133
H	-0.856368	1.697755	1.111592
H	-1.906075	0.680452	3.084831
H	-3.780728	-0.903644	2.824979
H	0.681802	4.361815	-0.421592

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	1.713301
Cl2	C15	1.713499
Cl3	C17	1.705847
Cl4	C18	1.706222
Cl5	C19	1.717649
Cl6	C22	1.720918
O7	C13	1.214847
O8	H29	0.972321
O8	C21	1.319464
O9	C21	1.198940
N10	C13	1.348387
N10	C16	1.403026
N10	H25	1.014028
C11	C13	1.504513
C11	C12	1.391817
C11	C14	1.386637
C12	C21	1.499316
C12	C15	1.387457
C14	C17	1.391562
C15	C18	1.392652
C16	C20	1.388699
C16	C19	1.397599
C17	C18	1.391017
C19	C22	1.389983
C20	C23	1.384197
C20	H26	1.079978
C22	C24	1.385893
C23	H27	1.081258
C23	C24	1.383501
C24	H28	1.081293

Solvation input


CPCM Dielectric	-0.03094045Eh
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	-3578.30574084	Eh
Nuclear Repulsion	3121.63262002	Eh
Electronic Energy	-6699.93836086	Eh
One Electron Energy	-11143.85382934	Eh
Two Electron Energy	4443.91546848	Eh
Potential Energy	-7149.53806391	Eh
Kinetic Energy	3571.23232307	Eh
Virial Ratio	2.00198067
Dispersion correction	-0.020700943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.17870	6.62808	-1.55062
y	16.16065	-15.69843	0.46222
z	2.80014	-0.75827	2.04188
μ [Debye]			6.62202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3578.30574084	Eh
Final Single Point Energy	-3578.32644178
CPCM Dielectric	-0.03094045	Eh
Nuclear Repulsion	3121.63262002	Eh
Dispersion correction	-0.020700943	Eh

Report data

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