cumyluron_CONF45_octanol

Title:	cumyluron_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379611
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_CONF45_octanol
Cl	-2.308666	-1.047695	2.983281
O	1.059915	-1.498973	-0.966913
N	2.020946	-0.508387	0.833145
N	0.303582	-2.014060	1.110042
C	2.884913	0.399363	0.082406
C	2.053494	1.215110	-0.908874
C	4.022829	-0.379581	-0.576977
C	3.491654	1.366665	1.103707
C	2.479841	1.469211	-2.207540
C	0.836294	1.762208	-0.498910
C	1.127172	-1.340394	0.247032
C	-0.974110	-2.499850	0.628716
C	1.709558	2.234634	-3.076359
C	0.064867	2.523809	-1.362085
C	0.497358	2.761722	-2.661080
C	-1.934083	-1.377604	0.313786
C	-2.560776	-0.634402	1.311327
C	-2.174629	-0.999754	-1.004968
C	-3.389055	0.438960	1.024880
C	-2.995958	0.073709	-1.315132
C	-3.601692	0.795726	-0.298105
H	3.672584	-1.057697	-1.353475
H	4.536772	-0.972494	0.180628
H	4.141604	2.084408	0.603293
H	4.092485	0.829154	1.841034
H	2.720608	1.927805	1.634608
H	1.958814	-0.359052	1.828716
H	3.415349	1.063652	-2.569014
H	0.471165	1.580165	0.505233
H	0.314167	-1.722833	2.076686
H	-1.385488	-3.165418	1.387847
H	-0.820407	-3.107603	-0.261567
H	2.060301	2.408489	-4.085977
H	-0.879732	2.928892	-1.021000
H	-0.105969	3.350578	-3.340350
H	-1.703590	-1.560759	-1.801782
H	-3.861714	0.993359	1.824495
H	-3.157609	0.347858	-2.349133
H	-4.242124	1.637416	-0.526848
H	4.761048	0.289691	-1.020034

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	1.740632
O2	C11	1.226105
N3	C5	1.460842
N3	H27	1.008624
N3	C11	1.354473
N4	H30	1.009617
N4	C12	1.449194
N4	C11	1.370005
C5	C7	1.528526
C5	C6	1.529489
C5	C8	1.531948
C6	C10	1.396052
C6	C9	1.390278
C7	H40	1.090501
C7	H22	1.088789
C7	H23	1.090710
C8	H25	1.092505
C8	H24	1.089956
C8	H26	1.091442
C9	H28	1.081812
C9	C13	1.390703
C10	H29	1.083864
C10	C14	1.385715
C12	H32	1.088849
C12	C16	1.510022
C12	H31	1.090180
C13	C15	1.385535
C13	H33	1.082855
C14	C15	1.389618
C14	H34	1.082912
C15	H35	1.082665
C16	C18	1.392747
C16	C17	1.392904
C17	C19	1.385714
C18	C20	1.386761
C18	H36	1.082366
C19	H37	1.081734
C19	C21	1.386646
C20	H38	1.081872
C20	C21	1.386566
C21	H39	1.082090

Solvation input


CPCM Dielectric	-0.03403552Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1304.32389594	Eh
Nuclear Repulsion	1834.86883936	Eh
Electronic Energy	-3139.19273530	Eh
One Electron Energy	-5428.70621304	Eh
Two Electron Energy	2289.51347774	Eh
Potential Energy	-2604.14456966	Eh
Kinetic Energy	1299.82067372	Eh
Virial Ratio	2.00346449
Dispersion correction	-0.022660259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.00414	-18.00491	-0.00076
y	8.13534	-7.29371	0.84163
z	-10.08517	11.48167	1.39651
μ [Debye]			4.14443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32389594	Eh
Final Single Point Energy	-1304.3465562
CPCM Dielectric	-0.03403552	Eh
Nuclear Repulsion	1834.86883936	Eh
Dispersion correction	-0.022660259	Eh

Report data

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