Chloroxuron_0b

Title:	Chloroxuron_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285408
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_0b
C	-6.406841	-1.441454	0.933709
N	-5.560291	-0.808085	-0.078097
C	-6.132007	-0.588341	-1.401671
C	-4.325074	-0.438093	0.175937
O	-3.856188	-0.652436	1.378315
N	-3.542723	0.139234	-0.733924
C	-2.193430	0.540874	-0.437358
C	-1.150817	-0.358576	-0.610053
C	0.150135	0.021873	-0.331561
C	0.404865	1.317002	0.116585
O	1.630918	1.782627	0.410517
C	2.734049	0.948799	0.257306
C	3.171302	0.205198	1.337358
C	4.297635	-0.589627	1.200890
C	4.967300	-0.623657	-0.012928
Cl	6.369660	-1.615183	-0.183654
C	4.529640	0.133803	-1.089048
C	3.403355	0.928578	-0.952059
C	-0.646290	2.221250	0.287102
C	-1.938965	1.835192	0.010229
H	-7.288016	-0.824275	1.102622
H	-5.864144	-1.550959	1.864861
H	-6.714341	-2.424384	0.580075
H	-7.149808	-0.965118	-1.399443
H	-5.574343	-1.130738	-2.167087
H	-6.167021	0.475099	-1.644485
H	-3.911419	0.303840	-1.654946
H	-1.353682	-1.359922	-0.969583
H	0.960881	-0.679356	-0.467611
H	2.640759	0.257207	2.278921
H	4.660465	-1.175725	2.033707
H	5.071341	0.105872	-2.024199
H	3.050952	1.536595	-1.774801
H	-0.422668	3.220857	0.633288
H	-2.754709	2.536378	0.135083
H	-2.940860	-0.340427	1.441491

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	1.463405
C1	H21	1.088995
C1	H23	1.088928
C1	H22	1.083308
N2	C3	1.458422
N2	C4	1.314225
C3	H26	1.091370
C3	H25	1.091350
C3	H24	1.085304
C4	N6	1.331626
C4	O5	1.308247
O5	H36	0.969106
N6	C7	1.438700
N6	H27	1.005641
C7	C20	1.392963
C7	C8	1.387759
C8	C9	1.383754
C8	H28	1.083102
C9	C10	1.393945
C9	H29	1.080528
C10	C19	1.397021
C10	O11	1.344027
O11	C12	1.391273
C12	C18	1.382369
C12	C13	1.382261
C13	C14	1.385278
C13	H30	1.081999
C14	C15	1.386710
C14	H31	1.081083
C15	Cl16	1.725945
C15	C17	1.386840
C17	C18	1.385262
C17	H32	1.081077
C18	H33	1.082024
C19	C20	1.377210
C19	H34	1.081233
C20	H35	1.082907

Total SCF energy

	Value	Units
Total Energy	-1301.24794440	Eh
Nuclear Repulsion	1527.83657915	Eh
Electronic Energy	-2829.08452355	Eh
One Electron Energy	-4792.87183299	Eh
Two Electron Energy	1963.78730944	Eh
Potential Energy	-2597.50539987	Eh
Kinetic Energy	1296.25745548	Eh
Virial Ratio	2.00384992
Dispersion correction	-0.015151334	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-42.13825	35.15685	-6.98140
y	0.34600	-0.71610	-0.37011
z	-1.75517	1.18760	-0.56757
μ [Debye]			17.82869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1301.2479444	Eh
Final Single Point Energy	-1301.26575828
Nuclear Repulsion	1527.83657915	Eh
Zero point vibrational energy	0.29176471	Eh
Dispersion correction	-0.015151334	Eh


Total enthalpy	-1300.95415589	Eh
Final Gibbs free energy	-1301.02026649	Eh

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