cumyluron_CONF7_gas

Title:	cumyluron_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379631
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_CONF7_gas
Cl	-1.858176	1.132612	1.500785
O	0.867725	-3.056199	-0.330874
N	2.223409	-1.277927	-0.577839
N	0.506838	-1.254817	1.002511
C	2.853671	-0.015966	-0.217527
C	1.851544	1.135517	-0.322425
C	3.944119	0.235197	-1.266184
C	3.517093	-0.120753	1.161507
C	1.918237	2.249800	0.507993
C	0.873625	1.112660	-1.316411
C	1.172884	-1.929312	0.013564
C	-0.795430	-1.736393	1.408264
C	1.040624	3.313749	0.345390
C	-0.004345	2.170262	-1.476976
C	0.076639	3.278713	-0.646882
C	-1.875356	-1.357158	0.426617
C	-2.407133	-0.071606	0.377433
C	-2.329447	-2.276738	-0.514333
C	-3.365322	0.291020	-0.554616
C	-3.285030	-1.931968	-1.456857
C	-3.805499	-0.647305	-1.474789
H	4.446215	1.181484	-1.072041
H	3.520034	0.283193	-2.269366
H	4.117131	0.758779	1.394475
H	4.186830	-0.980954	1.168932
H	2.791796	-0.261359	1.962128
H	2.726752	-1.870617	-1.217008
H	2.657735	2.304023	1.295558
H	0.789796	0.249092	-1.963213
H	0.618881	-0.254207	1.054674
H	-1.012324	-1.332369	2.397103
H	-0.749936	-2.818564	1.508239
H	1.110262	4.168398	1.005384
H	-0.763086	2.120383	-2.246742
H	-0.613471	4.102877	-0.766993
H	-1.905677	-3.272257	-0.509727
H	-3.762061	1.297003	-0.557702
H	-3.619145	-2.665469	-2.178523
H	-4.553895	-0.369258	-2.204706
H	4.697556	-0.555762	-1.242505

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	1.735919
O2	C11	1.217224
N3	C5	1.455885
N3	H27	1.006565
N3	C11	1.370278
N4	C12	1.446531
N4	H30	1.008214
N4	C11	1.369882
C5	C7	1.533571
C5	C8	1.533898
C5	C6	1.530090
C6	C10	1.394581
C6	C9	1.391283
C7	H23	1.090195
C7	H22	1.088692
C7	H40	1.092632
C8	H25	1.090206
C8	H26	1.089413
C8	H24	1.089907
C9	C13	1.388752
C9	H28	1.081691
C10	H29	1.082188
C10	C14	1.383884
C12	C16	1.507876
C12	H32	1.087731
C12	H31	1.089991
C13	H33	1.082066
C13	C15	1.383871
C14	C15	1.387184
C14	H34	1.081996
C15	H35	1.081631
C16	C18	1.391838
C16	C17	1.392067
C17	C19	1.385041
C18	C20	1.385769
C18	H36	1.081971
C19	H37	1.081394
C19	C21	1.385975
C20	C21	1.386207
C20	H38	1.081877
C21	H39	1.081751

Total SCF energy

	Value	Units
Total Energy	-1304.29659674	Eh
Nuclear Repulsion	1876.93690000	Eh
Electronic Energy	-3181.23349674	Eh
One Electron Energy	-5511.52648239	Eh
Two Electron Energy	2330.29298565	Eh
Potential Energy	-2604.18264377	Eh
Kinetic Energy	1299.88604703	Eh
Virial Ratio	2.00339303
Dispersion correction	-0.024552942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.64582	-16.30446	0.34136
y	0.24968	0.85430	1.10398
z	-5.59849	5.38191	-0.21658
μ [Debye]			2.98832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.29659674	Eh
Final Single Point Energy	-1304.32114968
Nuclear Repulsion	1876.9369	Eh
Dispersion correction	-0.024552942	Eh

Report data

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