cumyluron_CONF44_water

Title:	cumyluron_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379586
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_CONF44_water
Cl	-2.043653	-2.771277	-1.187753
O	0.979328	-0.119837	1.887748
N	2.091059	-1.004004	0.112336
N	0.301679	-2.111756	1.032558
C	2.888924	0.180648	-0.198619
C	1.985477	1.387652	-0.452377
C	3.626945	-0.129625	-1.503783
C	3.924760	0.425118	0.898026
C	2.355523	2.676311	-0.081681
C	0.778020	1.220798	-1.132785
C	1.113754	-1.010184	1.050758
C	-1.023651	-2.011253	1.612031
C	1.543682	3.766229	-0.376221
C	-0.035983	2.304397	-1.424137
C	0.343849	3.586397	-1.046072
C	-1.909864	-1.026240	0.889670
C	-2.396756	-1.262878	-0.393953
C	-2.232347	0.195761	1.474670
C	-3.166911	-0.334895	-1.076705
C	-3.001428	1.139949	0.810955
C	-3.466073	0.875251	-0.468452
H	4.289472	-0.988910	-1.383294
H	4.232557	0.723667	-1.805675
H	4.642483	1.189215	0.601062
H	4.485646	-0.492605	1.074420
H	3.474188	0.734211	1.839524
H	2.025144	-1.690296	-0.624371
H	3.283364	2.851169	0.446254
H	0.459885	0.231250	-1.440084
H	0.363345	-2.704184	0.217391
H	-0.946224	-1.726721	2.659861
H	-1.462605	-3.008017	1.599946
H	1.854147	4.758454	-0.074540
H	-0.969924	2.145448	-1.947951
H	-0.289989	4.434243	-1.270702
H	-1.869861	0.404258	2.473284
H	-3.530709	-0.553320	-2.071638
H	-3.232905	2.081578	1.290404
H	-4.065298	1.603682	-0.997974
H	2.927686	-0.346977	-2.313278

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	1.740709
O2	C11	1.229366
N3	C5	1.461739
N3	C11	1.354917
N3	H27	1.008999
N4	C12	1.449962
N4	H30	1.009589
N4	C11	1.368670
C5	C8	1.528186
C5	C7	1.531143
C5	C6	1.528878
C6	C9	1.391040
C6	C10	1.395976
C7	H22	1.091710
C7	H40	1.091553
C7	H23	1.089042
C8	H26	1.088564
C8	H24	1.089568
C8	H25	1.089919
C9	H28	1.081748
C9	C13	1.390597
C10	H29	1.083904
C10	C14	1.386244
C12	C16	1.509115
C12	H31	1.088532
C12	H32	1.089204
C13	H33	1.082548
C13	C15	1.385871
C14	C15	1.389507
C14	H34	1.082539
C15	H35	1.082152
C16	C18	1.392662
C16	C17	1.393108
C17	C19	1.385800
C18	C20	1.386901
C18	H36	1.082634
C19	H37	1.081642
C19	C21	1.387055
C20	H38	1.081720
C20	C21	1.386666
C21	H39	1.081700

Solvation input


CPCM Dielectric	-0.04278492Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1304.31631882	Eh
Nuclear Repulsion	1851.86325375	Eh
Electronic Energy	-3156.17957258	Eh
One Electron Energy	-5462.80932850	Eh
Two Electron Energy	2306.62975593	Eh
Potential Energy	-2604.15249506	Eh
Kinetic Energy	1299.83617623	Eh
Virial Ratio	2.00344670
Dispersion correction	-0.023522406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.01020	-17.01588	-0.00568
y	12.21365	-12.90453	-0.69088
z	0.80668	-2.43954	-1.63286
μ [Debye]			4.50666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.31631882	Eh
Final Single Point Energy	-1304.33984123
CPCM Dielectric	-0.04278492	Eh
Nuclear Repulsion	1851.86325375	Eh
Dispersion correction	-0.023522406	Eh

Report data

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