cumyluron_CONF18_gas

Title:	cumyluron_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379640
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_CONF18_gas
Cl	-2.278470	1.178961	-0.520706
O	0.797012	-2.706810	1.102178
N	2.151275	-1.096766	0.260800
N	0.025264	-0.583434	1.061160
C	2.292170	-0.004998	-0.703764
C	2.073311	1.340325	-0.015517
C	1.371919	-0.219930	-1.911071
C	3.746471	-0.041681	-1.186637
C	1.373897	2.380329	-0.619104
C	2.621421	1.559015	1.248606
C	0.962489	-1.536798	0.812544
C	-1.311626	-0.958742	1.442346
C	1.231942	3.607563	0.016793
C	2.483650	2.781989	1.882027
C	1.788711	3.814662	1.266767
C	-2.138236	-1.412781	0.266355
C	-2.616768	-0.519236	-0.686666
C	-2.409387	-2.762790	0.072473
C	-3.352457	-0.936750	-1.782973
C	-3.143476	-3.202177	-1.017801
C	-3.616638	-2.287621	-1.945228
H	1.537341	-1.218063	-2.316836
H	1.577489	0.492984	-2.709988
H	3.960248	-0.976828	-1.710061
H	4.442471	0.053945	-0.353462
H	3.937234	0.777675	-1.877950
H	2.753879	-1.884547	0.076527
H	0.918453	2.243455	-1.590049
H	3.144039	0.751880	1.745609
H	0.201225	0.382082	0.844797
H	-1.776608	-0.099500	1.926188
H	-1.266198	-1.755144	2.183817
H	0.678670	4.399847	-0.470240
H	2.914544	2.928501	2.863759
H	1.676757	4.769539	1.763136
H	-2.019692	-3.475508	0.787288
H	-3.713388	-0.212901	-2.500548
H	-3.339579	-4.258229	-1.145483
H	-4.190041	-2.620096	-2.800065
H	0.316833	-0.140439	-1.650341

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	1.739500
O2	C11	1.216634
N3	C11	1.382484
N3	H27	1.008805
N3	C5	1.463623
N4	C11	1.359817
N4	H30	1.004986
N4	C12	1.439942
C5	C8	1.532809
C5	C7	1.533182
C5	C6	1.526918
C6	C10	1.395083
C6	C9	1.391081
C7	H23	1.090309
C7	H22	1.090082
C7	H40	1.089727
C8	H25	1.089835
C8	H24	1.092782
C8	H26	1.088875
C9	C13	1.389467
C9	H28	1.081156
C10	H29	1.082409
C10	C14	1.384149
C12	C16	1.507445
C12	H32	1.089082
C12	H31	1.090233
C13	C15	1.383950
C13	H33	1.082139
C14	H34	1.082097
C14	C15	1.388488
C15	H35	1.081992
C16	C18	1.390553
C16	C17	1.391282
C17	C19	1.384718
C18	C20	1.385873
C18	H36	1.082030
C19	H37	1.081269
C19	C21	1.385991
C20	H38	1.081668
C20	C21	1.385791
C21	H39	1.081701

Total SCF energy

	Value	Units
Total Energy	-1304.29718195	Eh
Nuclear Repulsion	1839.68113161	Eh
Electronic Energy	-3143.97831356	Eh
One Electron Energy	-5436.87591385	Eh
Two Electron Energy	2292.89760028	Eh
Potential Energy	-2604.18135568	Eh
Kinetic Energy	1299.88417373	Eh
Virial Ratio	2.00339492
Dispersion correction	-0.023091876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.62087	-14.50965	0.11122
y	-1.17421	1.96270	0.78849
z	-4.49274	3.76460	-0.72814
μ [Debye]			2.74264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.29718195	Eh
Final Single Point Energy	-1304.32027383
Nuclear Repulsion	1839.68113161	Eh
Dispersion correction	-0.023091876	Eh

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