cumyluron_CONF8_gas

Title:	cumyluron_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379630
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
cumyluron_CONF8_gas
Cl	-1.492786	-0.184343	2.205826
O	1.361264	-2.412211	1.862810
N	2.443557	-0.657758	0.945658
N	0.511347	-1.514071	-0.037925
C	2.888875	0.174154	-0.166754
C	1.767314	1.118805	-0.600844
C	3.418206	-0.697337	-1.311605
C	4.038727	1.036342	0.365820
C	1.525462	1.423649	-1.936390
C	0.951645	1.703806	0.367897
C	1.426450	-1.588235	0.972639
C	-0.748105	-2.217183	0.029443
C	0.490704	2.278504	-2.296595
C	-0.082342	2.550778	0.010390
C	-0.320094	2.840446	-1.326080
C	-1.889604	-1.273509	-0.241295
C	-2.283294	-0.298126	0.672778
C	-2.560165	-1.317291	-1.458605
C	-3.307690	0.590450	0.391201
C	-3.584913	-0.433982	-1.759869
C	-3.959178	0.521706	-0.830194
H	4.186978	-1.367372	-0.926411
H	3.874501	-0.103341	-2.103664
H	4.406053	1.700572	-0.415188
H	4.874651	0.413923	0.695413
H	3.714384	1.651943	1.204626
H	3.144824	-0.867745	1.637837
H	2.131318	0.986210	-2.718242
H	1.105594	1.460040	1.410536
H	0.529909	-0.724159	-0.660766
H	-0.837288	-2.677615	1.013282
H	-0.779111	-3.029548	-0.702864
H	0.315685	2.494065	-3.342463
H	-0.715307	2.973310	0.779586
H	-1.137528	3.490984	-1.606835
H	-2.265340	-2.064904	-2.185144
H	-3.595146	1.328544	1.127196
H	-4.088946	-0.493437	-2.714901
H	-4.759438	1.215955	-1.048695
H	2.636095	-1.314153	-1.754078

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	C17	1.728608
O2	C11	1.214739
N3	C5	1.458714
N3	H27	1.007463
N3	C11	1.378776
N4	H30	1.006100
N4	C11	1.365340
N4	C12	1.443996
C5	C8	1.532698
C5	C6	1.529280
C5	C7	1.533092
C6	C9	1.391081
C6	C10	1.394991
C7	H23	1.090135
C7	H40	1.089927
C7	H22	1.090106
C8	H26	1.089843
C8	H25	1.093072
C8	H24	1.089084
C9	H28	1.081530
C9	C13	1.389694
C10	H29	1.081766
C10	C14	1.383583
C12	C16	1.505603
C12	H31	1.089904
C12	H32	1.094153
C13	H33	1.082099
C13	C15	1.383861
C14	H34	1.082054
C14	C15	1.388015
C15	H35	1.081768
C16	C17	1.393518
C16	C18	1.390472
C17	C19	1.385005
C18	H36	1.083377
C18	C20	1.386039
C19	C21	1.385990
C19	H37	1.081250
C20	C21	1.384814
C20	H38	1.081513
C21	H39	1.081730

Total SCF energy

	Value	Units
Total Energy	-1304.29317340	Eh
Nuclear Repulsion	1882.01531448	Eh
Electronic Energy	-3186.30848788	Eh
One Electron Energy	-5521.56665472	Eh
Two Electron Energy	2335.25816685	Eh
Potential Energy	-2604.17812578	Eh
Kinetic Energy	1299.88495237	Eh
Virial Ratio	2.00339124
Dispersion correction	-0.024692773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.19439	-14.26198	-0.06760
y	4.60009	-3.44440	1.15569
z	-14.41209	12.83012	-1.58196
μ [Debye]			4.98269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.2931734	Eh
Final Single Point Energy	-1304.31786618
Nuclear Repulsion	1882.01531448	Eh
Dispersion correction	-0.024692773	Eh

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