cumyluron_CONF19_gas

Title:	cumyluron_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379639
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_CONF19_gas
Cl	-2.276551	1.169240	-0.599126
O	0.792221	-2.691279	1.117599
N	2.149866	-1.090452	0.266487
N	0.010647	-0.572170	1.026718
C	2.308692	0.001429	-0.694455
C	2.079228	1.346323	-0.007803
C	1.408564	-0.210862	-1.917915
C	3.770689	-0.037548	-1.154054
C	1.386057	2.386269	-0.618738
C	2.605708	1.561610	1.266117
C	0.956404	-1.525445	0.809705
C	-1.329054	-0.945487	1.399203
C	1.226623	3.609213	0.021501
C	2.450898	2.780298	1.903648
C	1.760026	3.812147	1.282405
C	-2.145089	-1.413043	0.220769
C	-2.614471	-0.531081	-0.747499
C	-2.415785	-2.765082	0.041073
C	-3.340562	-0.961415	-1.845213
C	-3.140714	-3.217443	-1.050142
C	-3.605037	-2.313982	-1.992776
H	1.575673	-1.211132	-2.317868
H	1.633276	0.498985	-2.714501
H	4.453508	0.049848	-0.308858
H	3.975691	0.785868	-1.836555
H	3.989222	-0.970186	-1.680275
H	2.761087	-1.875720	0.102657
H	0.948415	2.252327	-1.598327
H	3.123579	0.754297	1.767857
H	0.184568	0.390115	0.793858
H	-1.799794	-0.082711	1.871380
H	-1.287924	-1.734918	2.148266
H	0.677781	4.401453	-0.470585
H	2.864478	2.923693	2.893360
H	1.632800	4.762989	1.782725
H	-2.033172	-3.469214	0.768240
H	-3.694412	-0.246273	-2.574927
H	-3.337232	-4.274754	-1.166014
H	-4.171802	-2.656481	-2.848195
H	0.349146	-0.124933	-1.677250

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	1.739913
O2	C11	1.216932
N3	C11	1.381541
N3	H27	1.008502
N3	C5	1.463161
N4	C11	1.360252
N4	C12	1.439760
N4	H30	1.005219
C5	C8	1.533032
C5	C7	1.533673
C5	C6	1.527378
C6	C10	1.395135
C6	C9	1.391120
C7	H23	1.090380
C7	H22	1.090150
C7	H40	1.089803
C8	H24	1.090062
C8	H26	1.092922
C8	H25	1.088966
C9	C13	1.389574
C9	H28	1.081233
C10	H29	1.082445
C10	C14	1.384056
C12	H31	1.090381
C12	H32	1.089031
C12	C16	1.507723
C13	C15	1.384045
C13	H33	1.082137
C14	H34	1.082192
C14	C15	1.388510
C15	H35	1.081946
C16	C18	1.390531
C16	C17	1.391301
C17	C19	1.384692
C18	H36	1.082112
C18	C20	1.385966
C19	C21	1.386059
C19	H37	1.081259
C20	H38	1.081643
C20	C21	1.385784
C21	H39	1.081790

Total SCF energy

	Value	Units
Total Energy	-1304.29722710	Eh
Nuclear Repulsion	1838.57197469	Eh
Electronic Energy	-3142.86920180	Eh
One Electron Energy	-5434.65770266	Eh
Two Electron Energy	2291.78850086	Eh
Potential Energy	-2604.17432842	Eh
Kinetic Energy	1299.87710131	Eh
Virial Ratio	2.00340042
Dispersion correction	-0.023037218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.70827	-14.58564	0.12263
y	-1.14010	1.92586	0.78577
z	-4.19688	3.46277	-0.73411
μ [Debye]			2.75101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.2972271	Eh
Final Single Point Energy	-1304.32026432
Nuclear Repulsion	1838.57197469	Eh
Dispersion correction	-0.023037218	Eh

Report data

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