tecloftalam_CONF7_octanol

Title:	tecloftalam_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400714
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_CONF7_octanol
Cl	0.694076	-3.279154	-0.223877
Cl	3.643272	2.099146	0.698322
Cl	3.717005	-3.020593	-0.888647
Cl	5.183364	-0.337409	-0.400976
Cl	-2.561125	2.310977	-0.849299
Cl	-5.668010	2.550056	-0.671378
O	-0.988456	-1.418031	1.891522
O	0.733096	2.740609	0.465577
O	-0.017517	1.570956	2.218979
N	-1.475039	-0.307724	-0.043831
C	0.807639	-0.699592	0.515350
C	1.449794	0.521952	0.687570
C	-0.648696	-0.854010	0.877504
C	1.508338	-1.792549	0.031739
C	2.807122	0.632114	0.408726
C	-2.868602	-0.211785	0.073079
C	2.860982	-1.680508	-0.271533
C	3.515179	-0.469140	-0.065517
C	-3.500703	0.980598	-0.292334
C	-3.638392	-1.278055	0.523840
C	0.648157	1.669956	1.222716
C	-4.884341	1.089377	-0.207468
C	-5.012782	-1.147725	0.625500
C	-5.643278	0.029875	0.261699
H	-1.043910	0.126404	-0.849461
H	-3.168060	-2.216826	0.777395
H	-5.603453	-1.980943	0.981868
H	-6.717988	0.124886	0.333963
H	0.229573	3.475060	0.855256

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	1.714164
Cl2	C15	1.713241
Cl3	C17	1.705706
Cl4	C18	1.706671
Cl5	C19	1.721315
Cl6	C22	1.721317
O7	C13	1.209045
O8	H29	0.972010
O8	C21	1.314067
O9	C21	1.202274
N10	C13	1.352823
N10	C16	1.401745
N10	H25	1.011622
C11	C13	1.508613
C11	C12	1.390753
C11	C14	1.385429
C12	C15	1.390046
C12	C21	1.498972
C14	C17	1.390745
C15	C18	1.392484
C16	C20	1.390214
C16	C19	1.398161
C17	C18	1.392059
C19	C22	1.390500
C20	C23	1.384294
C20	H26	1.080182
C22	C24	1.385153
C23	C24	1.384420
C23	H27	1.081731
C24	H28	1.081319

Solvation input


CPCM Dielectric	-0.03327378Eh
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	-3578.30854848	Eh
Nuclear Repulsion	3005.98680921	Eh
Electronic Energy	-6584.29535769	Eh
One Electron Energy	-10912.98198847	Eh
Two Electron Energy	4328.68663078	Eh
Potential Energy	-7149.51858350	Eh
Kinetic Energy	3571.21003502	Eh
Virial Ratio	2.00198771
Dispersion correction	-0.018582319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.14318	21.85377	-0.28942
y	-0.72817	1.18621	0.45804
z	5.50202	-7.15981	-1.65779
μ [Debye]			4.43311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3578.30854848	Eh
Final Single Point Energy	-3578.3271308
CPCM Dielectric	-0.03327378	Eh
Nuclear Repulsion	3005.98680921	Eh
Dispersion correction	-0.018582319	Eh

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