cumyluron_CONF4_gas

Title:	cumyluron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379636
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_CONF4_gas
Cl	-1.774524	0.361007	-1.963349
O	0.800870	-2.558600	1.670341
N	2.153774	-0.827189	1.191421
N	0.531619	-1.526922	-0.334014
C	2.786652	0.199675	0.377292
C	1.767523	1.258316	-0.049724
C	3.530205	-0.433173	-0.805402
C	3.813394	0.891297	1.282022
C	1.896738	1.960134	-1.244402
C	0.705368	1.585094	0.792832
C	1.133973	-1.689092	0.885951
C	-0.751806	-2.156691	-0.557920
C	0.996007	2.959658	-1.586354
C	-0.197268	2.577465	0.450501
C	-0.054495	3.272422	-0.741152
C	-1.879556	-1.399123	0.096171
C	-2.398041	-0.230999	-0.454706
C	-2.394965	-1.816241	1.319667
C	-3.399562	0.493700	0.170397
C	-3.396382	-1.104775	1.960958
C	-3.899742	0.051012	1.384649
H	2.854970	-0.898242	-1.522820
H	4.198997	-1.208537	-0.432128
H	3.334015	1.328635	2.158402
H	4.314762	1.693562	0.743097
H	4.576430	0.184224	1.616756
H	2.606976	-1.065179	2.058216
H	2.703285	1.734170	-1.928709
H	0.571883	1.044611	1.720926
H	0.653206	-0.647776	-0.812657
H	-0.713277	-3.172239	-0.170948
H	-0.909780	-2.229772	-1.633845
H	1.116983	3.489479	-2.522162
H	-1.022004	2.797759	1.115351
H	-0.762685	4.043899	-1.012620
H	-1.985854	-2.707690	1.776016
H	-3.781736	1.394339	-0.290101
H	-3.779474	-1.450862	2.911503
H	-4.682510	0.613111	1.876374
H	4.142754	0.293924	-1.338148

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	1.736447
O2	C11	1.217485
N3	C11	1.369738
N3	H27	1.006660
N3	C5	1.455263
N4	H30	1.008355
N4	C12	1.447039
N4	C11	1.370199
C5	C7	1.533666
C5	C6	1.530257
C5	C8	1.533322
C6	C10	1.394582
C6	C9	1.391582
C7	H40	1.089819
C7	H23	1.089865
C7	H22	1.089459
C8	H25	1.088779
C8	H24	1.090464
C8	H26	1.092805
C9	H28	1.081598
C9	C13	1.388271
C10	C14	1.384465
C10	H29	1.082265
C12	C16	1.507834
C12	H31	1.087460
C12	H32	1.089913
C13	H33	1.082165
C13	C15	1.384103
C14	H34	1.082009
C14	C15	1.386862
C15	H35	1.081852
C16	C18	1.391609
C16	C17	1.391692
C17	C19	1.385275
C18	H36	1.081808
C18	C20	1.385740
C19	C21	1.385843
C19	H37	1.081326
C20	C21	1.386127
C20	H38	1.081698
C21	H39	1.081885

Total SCF energy

	Value	Units
Total Energy	-1304.29651860	Eh
Nuclear Repulsion	1880.31407736	Eh
Electronic Energy	-3184.61059597	Eh
One Electron Energy	-5518.26474269	Eh
Two Electron Energy	2333.65414672	Eh
Potential Energy	-2604.18119843	Eh
Kinetic Energy	1299.88467983	Eh
Virial Ratio	2.00339402
Dispersion correction	-0.024799920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.09757	-15.77964	0.31792
y	3.21897	-2.10898	1.10999
z	6.00835	-6.26259	-0.25423
μ [Debye]			3.00511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.2965186	Eh
Final Single Point Energy	-1304.32131852
Nuclear Repulsion	1880.31407736	Eh
Dispersion correction	-0.024799920	Eh

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