tecloftalam_CONF10_gas

Title:	tecloftalam_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400727
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_CONF10_gas
Cl	0.934475	-2.350807	-2.070031
Cl	3.581736	1.897538	1.589310
Cl	3.783914	-2.826297	-0.941900
Cl	5.109364	-0.695315	0.867331
Cl	-2.901743	-0.431014	1.997446
Cl	-5.966912	0.007680	1.749103
O	-0.528908	0.440278	-2.531313
O	0.457167	2.882990	-0.566898
O	0.491243	2.404492	1.620049
N	-1.361069	0.204005	-0.408779
C	0.984947	-0.004902	-0.759839
C	1.565243	0.935538	0.084408
C	-0.379524	0.241127	-1.355069
C	1.672444	-1.167888	-1.079377
C	2.840868	0.721694	0.592553
C	-2.730305	0.403969	-0.576037
C	2.946502	-1.390869	-0.565497
C	3.538064	-0.436212	0.259974
C	-3.571695	0.139343	0.514360
C	-3.297635	0.864615	-1.762702
C	0.787009	2.150992	0.490335
C	-4.942728	0.333615	0.410163
C	-4.666435	1.050355	-1.847236
C	-5.497394	0.789884	-0.773887
H	-1.075777	-0.065607	0.521359
H	-2.673656	1.069229	-2.616082
H	-5.091574	1.406199	-2.775453
H	-6.565637	0.934968	-0.844441
H	-0.092462	3.625393	-0.277877

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	1.710348
Cl2	C15	1.710269
Cl3	C17	1.703934
Cl4	C18	1.704406
Cl5	C19	1.724438
Cl6	C22	1.716959
O7	C13	1.202301
O8	C21	1.327538
O8	H29	0.967878
O9	C21	1.194987
N10	C13	1.363918
N10	C16	1.393832
N10	H25	1.009574
C11	C13	1.508844
C11	C14	1.388270
C11	C12	1.390656
C12	C15	1.389662
C12	C21	1.499251
C14	C17	1.391768
C15	C18	1.391919
C16	C19	1.402473
C16	C20	1.393640
C17	C18	1.393814
C19	C22	1.388643
C20	C23	1.383929
C20	H26	1.076789
C22	C24	1.384850
C23	H27	1.081182
C23	C24	1.382178
C24	H28	1.080357

Total SCF energy

	Value	Units
Total Energy	-3578.28339560	Eh
Nuclear Repulsion	2992.39910180	Eh
Electronic Energy	-6570.68249739	Eh
One Electron Energy	-10885.62881843	Eh
Two Electron Energy	4314.94632103	Eh
Potential Energy	-7149.56365738	Eh
Kinetic Energy	3571.28026178	Eh
Virial Ratio	2.00196096
Dispersion correction	-0.017776021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.60820	20.23107	-0.37713
y	12.53742	-12.14434	0.39308
z	-9.92029	9.65352	-0.26677
μ [Debye]			1.54173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3578.2833956	Eh
Final Single Point Energy	-3578.30117162
Nuclear Repulsion	2992.3991018	Eh
Dispersion correction	-0.017776021	Eh

Report data

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