Chloroxuron_0a

Title:	Chloroxuron_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285409
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_0a
C	-6.477030	-1.320398	0.873393
N	-5.607311	-0.735415	-0.146005
C	-6.096447	-0.542010	-1.508946
C	-4.367259	-0.386007	0.162859
O	-3.887491	-0.558618	1.368602
N	-3.537390	0.154716	-0.711245
C	-2.183750	0.544415	-0.400952
C	-1.149935	-0.349332	-0.610320
C	0.154611	0.023837	-0.335401
C	0.412325	1.302330	0.151624
O	1.645748	1.760825	0.448821
C	2.741350	0.925359	0.278575
C	3.161766	0.137618	1.334426
C	4.284008	-0.660002	1.181953
C	4.967922	-0.653511	-0.024173
Cl	6.366480	-1.648851	-0.215341
C	4.548457	0.146148	-1.076319
C	3.425843	0.943263	-0.922647
C	-0.635511	2.199886	0.358869
C	-1.930922	1.820931	0.081783
H	-7.454831	-1.492044	0.437059
H	-6.612783	-0.639678	1.716274
H	-6.095444	-2.283600	1.218350
H	-7.117065	-0.903637	-1.567621
H	-5.496862	-1.109242	-2.222727
H	-6.097311	0.515730	-1.777708
H	-3.874077	0.312816	-1.645612
H	-1.356533	-1.342204	-0.989587
H	0.963433	-0.673561	-0.499532
H	2.618964	0.157051	2.270217
H	4.632536	-1.279533	1.996502
H	5.100726	0.148694	-2.005698
H	3.086215	1.582834	-1.726565
H	-0.409744	3.187843	0.735631
H	-2.745726	2.516059	0.240124
H	-4.516143	-0.964831	1.971291

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	1.462118
C1	H23	1.091953
C1	H22	1.091905
C1	H21	1.084410
N2	C3	1.460913
N2	C4	1.324844
C3	H26	1.091351
C3	H25	1.091209
C3	H24	1.084379
C4	N6	1.321031
C4	O5	1.309117
O5	H36	0.960961
N6	C7	1.442390
N6	H27	1.005682
C7	C20	1.387965
C7	C8	1.382531
C8	C9	1.384441
C8	H28	1.082738
C9	C10	1.392176
C9	H29	1.080507
C10	C19	1.395177
C10	O11	1.349028
O11	C12	1.388283
C12	C13	1.382790
C12	C18	1.382673
C13	C14	1.385234
C13	H30	1.081997
C14	C15	1.386550
C14	H31	1.081102
C15	Cl16	1.727198
C15	C17	1.386512
C17	C18	1.385377
C17	H32	1.081089
C18	H33	1.081981
C19	C20	1.377851
C19	H34	1.081193
C20	H35	1.082673

Total SCF energy

	Value	Units
Total Energy	-1301.23781825	Eh
Nuclear Repulsion	1523.62162960	Eh
Electronic Energy	-2824.85944785	Eh
One Electron Energy	-4785.17088499	Eh
Two Electron Energy	1960.31143714	Eh
Potential Energy	-2597.49062736	Eh
Kinetic Energy	1296.25280911	Eh
Virial Ratio	2.00384571
Dispersion correction	-0.014886469	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-43.52537	35.07623	-8.44914
y	0.10084	-0.95266	-0.85182
z	-1.52284	1.30630	-0.21654
μ [Debye]			21.59189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1301.23781825	Eh
Final Single Point Energy	-1301.25585922
Nuclear Repulsion	1523.6216296	Eh
Zero point vibrational energy	0.29140765	Eh
Dispersion correction	-0.014886469	Eh


Total enthalpy	-1300.94436492	Eh
Final Gibbs free energy	-1301.01141808	Eh

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