cumyluron_CONF14_gas

Title:	cumyluron_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379642
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_CONF14_gas
Cl	-2.318264	1.108869	-0.579191
O	0.821005	-2.711524	0.956987
N	2.159885	-1.077254	0.138634
N	0.035672	-0.593813	0.963467
C	2.297133	0.050673	-0.782860
C	2.083512	1.368472	-0.041747
C	1.369900	-0.114044	-1.992626
C	3.748896	0.030013	-1.275093
C	1.378321	2.429840	-0.599928
C	2.641610	1.540097	1.225262
C	0.978029	-1.534397	0.690945
C	-1.280897	-0.983444	1.396795
C	1.240480	3.631949	0.082988
C	2.507914	2.738068	1.905622
C	1.806945	3.792334	1.335552
C	-2.148522	-1.463843	0.261595
C	-2.665570	-0.591520	-0.690798
C	-2.431573	-2.816869	0.112416
C	-3.451270	-1.032634	-1.742161
C	-3.216295	-3.279653	-0.931797
C	-3.727798	-2.385590	-1.858745
H	1.528803	-1.096551	-2.437489
H	1.575839	0.628020	-2.764397
H	3.938765	0.878386	-1.930597
H	3.955601	-0.882094	-1.840467
H	4.450060	0.085947	-0.442513
H	2.762013	-1.857498	-0.075935
H	0.916326	2.329924	-1.572280
H	3.169370	0.715601	1.687219
H	0.207412	0.380253	0.784115
H	-1.739157	-0.123178	1.885490
H	-1.199984	-1.768890	2.147430
H	0.682896	4.441430	-0.369643
H	2.946930	2.848060	2.888591
H	1.698603	4.727656	1.868578
H	-2.011935	-3.513345	0.826294
H	-3.841911	-0.325244	-2.460503
H	-3.421707	-4.337451	-1.024441
H	-4.341484	-2.735630	-2.677870
H	0.316439	-0.039608	-1.723674

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	1.739080
O2	C11	1.216989
N3	C11	1.382321
N3	H27	1.008652
N3	C5	1.462945
N4	C11	1.359045
N4	C12	1.439771
N4	H30	1.005220
C5	C8	1.533081
C5	C7	1.533110
C5	C6	1.526917
C6	C10	1.395077
C6	C9	1.391173
C7	H23	1.090275
C7	H22	1.090171
C7	H40	1.089796
C8	H26	1.089931
C8	H25	1.092847
C8	H24	1.088794
C9	C13	1.389403
C9	H28	1.081153
C10	H29	1.082464
C10	C14	1.384160
C12	H31	1.090359
C12	H32	1.089461
C12	C16	1.507394
C13	C15	1.384024
C13	H33	1.082143
C14	H34	1.082156
C14	C15	1.388457
C15	H35	1.081981
C16	C18	1.390342
C16	C17	1.391164
C17	C19	1.384655
C18	H36	1.082034
C18	C20	1.385763
C19	C21	1.385839
C19	H37	1.081211
C20	H38	1.081533
C20	C21	1.385719
C21	H39	1.081714

Total SCF energy

	Value	Units
Total Energy	-1304.29728291	Eh
Nuclear Repulsion	1834.43064669	Eh
Electronic Energy	-3138.72792960	Eh
One Electron Energy	-5426.40044588	Eh
Two Electron Energy	2287.67251628	Eh
Potential Energy	-2604.17952167	Eh
Kinetic Energy	1299.88223877	Eh
Virial Ratio	2.00339650
Dispersion correction	-0.022835918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.72255	-14.60922	0.11334
y	-0.62875	1.44820	0.81946
z	-4.24474	3.59874	-0.64600
μ [Debye]			2.66788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.29728291	Eh
Final Single Point Energy	-1304.32011883
Nuclear Repulsion	1834.43064669	Eh
Dispersion correction	-0.022835918	Eh

Report data

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