cumyluron_CONF5_gas

Title:	cumyluron_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379633
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_CONF5_gas
Cl	-1.853084	1.129795	1.501220
O	0.880675	-3.058959	-0.328489
N	2.231609	-1.276048	-0.569916
N	0.507707	-1.258537	1.002757
C	2.852381	-0.008550	-0.212532
C	1.843514	1.136244	-0.325579
C	3.945154	0.245194	-1.258372
C	3.512603	-0.102382	1.168898
C	1.899747	2.253167	0.502339
C	0.868297	1.103952	-1.321904
C	1.180347	-1.930838	0.016814
C	-0.797113	-1.740475	1.399811
C	1.014624	3.310214	0.335421
C	-0.017185	2.154950	-1.486944
C	0.053323	3.265873	-0.659195
C	-1.871960	-1.354242	0.415348
C	-2.400402	-0.067407	0.370029
C	-2.325626	-2.267918	-0.531277
C	-3.353204	0.302935	-0.564674
C	-3.277460	-1.916058	-1.475146
C	-3.793029	-0.629534	-1.490384
H	4.440018	1.196067	-1.066871
H	3.524942	0.285322	-2.263733
H	4.108636	0.780918	1.397096
H	4.185377	-0.959752	1.183705
H	2.786413	-0.239720	1.969220
H	2.741613	-1.868580	-1.204033
H	2.636379	2.314400	1.292140
H	0.791372	0.238143	-1.966673
H	0.619022	-0.257995	1.057363
H	-1.018236	-1.341066	2.389465
H	-0.753696	-2.823061	1.494932
H	1.076573	4.166630	0.993948
H	-0.773704	2.097848	-2.258492
H	-0.642812	4.084663	-0.782838
H	-1.905786	-3.265050	-0.529076
H	-3.746271	1.310250	-0.564941
H	-3.611917	-2.645410	-2.200593
H	-4.538217	-0.345647	-2.221514
H	4.704130	-0.540480	-1.227605

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	1.735639
O2	C11	1.217249
N3	C5	1.455896
N3	H27	1.006629
N3	C11	1.370458
N4	C12	1.446538
N4	H30	1.008195
N4	C11	1.369860
C5	C7	1.533728
C5	C8	1.533964
C5	C6	1.530080
C6	C10	1.394545
C6	C9	1.391448
C7	H23	1.090385
C7	H22	1.088909
C7	H40	1.092829
C8	H25	1.089921
C8	H26	1.089371
C8	H24	1.089747
C9	C13	1.388759
C9	H28	1.081740
C10	H29	1.082252
C10	C14	1.384165
C12	C16	1.507859
C12	H32	1.087624
C12	H31	1.089880
C13	H33	1.082102
C13	C15	1.383953
C14	C15	1.387188
C14	H34	1.082067
C15	H35	1.081808
C16	C18	1.391659
C16	C17	1.391851
C17	C19	1.385155
C18	C20	1.385887
C18	H36	1.081916
C19	H37	1.081289
C19	C21	1.385599
C20	C21	1.386069
C20	H38	1.081707
C21	H39	1.081872

Total SCF energy

	Value	Units
Total Energy	-1304.29655729	Eh
Nuclear Repulsion	1878.12085719	Eh
Electronic Energy	-3182.41741448	Eh
One Electron Energy	-5513.89016596	Eh
Two Electron Energy	2331.47275149	Eh
Potential Energy	-2604.18229131	Eh
Kinetic Energy	1299.88573403	Eh
Virial Ratio	2.00339324
Dispersion correction	-0.024624143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.58924	-16.25741	0.33183
y	0.31742	0.79335	1.11077
z	-5.59410	5.37739	-0.21670
μ [Debye]			2.99768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.29655729	Eh
Final Single Point Energy	-1304.32118143
Nuclear Repulsion	1878.12085719	Eh
Dispersion correction	-0.024624143	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License