Chloroxuron_0c

Title:	Chloroxuron_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285407
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C15H16ClN2O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
Chloroxuron_0c
C	6.054212	1.325857	-0.344555
N	4.781838	0.648489	-0.590531
C	3.696827	1.491830	-1.095055
C	4.661459	-0.652838	-0.413914
O	5.726611	-1.427188	-0.321644
N	3.521170	-1.315595	-0.304744
C	2.259161	-0.798797	0.146101
C	1.125809	-1.002282	-0.620773
C	-0.102335	-0.537603	-0.182403
C	-0.186442	0.143572	1.029426
O	-1.330679	0.645061	1.535142
C	-2.526023	0.423295	0.861893
C	-3.001230	1.391798	-0.002173
C	-4.216261	1.196104	-0.638639
C	-4.934088	0.034737	-0.398080
Cl	-6.447198	-0.210821	-1.192019
C	-4.456914	-0.929206	0.477361
C	-3.243053	-0.731912	1.114379
C	0.959076	0.342250	1.800686
C	2.175451	-0.138816	1.365391
H	5.840306	2.312396	0.060433
H	6.623694	1.446194	-1.267951
H	6.643659	0.790223	0.396961
H	4.136398	2.218125	-1.775791
H	3.193459	2.012092	-0.281075
H	2.974414	0.896267	-1.642159
H	3.627787	-2.318596	-0.344424
H	1.196473	-1.523394	-1.567592
H	-0.987412	-0.701139	-0.780396
H	-2.428933	2.295248	-0.165938
H	-4.609427	1.942975	-1.314184
H	-5.035952	-1.822998	0.663367
H	-2.857202	-1.465414	1.810078
H	0.867885	0.858445	2.746447
H	3.057944	-0.011151	1.980719
H	6.517257	-1.024087	-0.691493

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.462282
C1	H22	1.091536
C1	H23	1.088208
C1	H21	1.087672
N2	C3	1.463905
N2	C4	1.318763
C3	H25	1.089319
C3	H24	1.088177
C3	H26	1.084389
C4	N6	1.323414
C4	O5	1.320106
O5	H36	0.961457
N6	C7	1.436318
N6	H27	1.009432
C7	C20	1.388975
C7	C8	1.383470
C8	C9	1.384353
C8	H28	1.083059
C9	C10	1.392696
C9	H29	1.080602
C10	C19	1.395180
C10	O11	1.347783
O11	C12	1.389709
C12	C18	1.382890
C12	C13	1.382183
C13	C14	1.385527
C13	H30	1.081926
C14	C15	1.386332
C14	H31	1.081091
C15	Cl16	1.726308
C15	C17	1.386823
C17	C18	1.384982
C17	H32	1.081086
C18	H33	1.082083
C19	C20	1.378577
C19	H34	1.081313
C20	H35	1.083384

Total SCF energy

	Value	Units
Total Energy	-1301.23743124	Eh
Nuclear Repulsion	1547.00029099	Eh
Electronic Energy	-2848.23772224	Eh
One Electron Energy	-4831.34494300	Eh
Two Electron Energy	1983.10722076	Eh
Potential Energy	-2597.49632931	Eh
Kinetic Energy	1296.25889807	Eh
Virial Ratio	2.00384069
Dispersion correction	-0.016300605	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	37.33388	-29.95617	7.37772
y	6.02709	-5.79825	0.22884
z	-0.40942	-0.42519	-0.83461
μ [Debye]			18.88123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1301.23743124	Eh
Final Single Point Energy	-1301.25661567
Nuclear Repulsion	1547.00029099	Eh
Zero point vibrational energy	0.29234186	Eh
Dispersion correction	-0.016300605	Eh


Total enthalpy	-1300.94482861	Eh
Final Gibbs free energy	-1301.00969542	Eh

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