cumyluron_CONF15_octanol

Title:	cumyluron_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379625
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_CONF15_octanol
Cl	-2.334946	1.205200	0.155345
O	0.966721	-2.831318	-0.620084
N	2.200505	-1.097908	0.141483
N	0.131658	-0.745369	-0.860085
C	2.296703	0.139025	0.924465
C	2.095271	1.357354	0.026617
C	3.727791	0.187740	1.468293
C	1.327890	0.096377	2.108982
C	1.332452	2.451744	0.424338
C	2.708376	1.400001	-1.226945
C	1.076280	-1.619824	-0.440313
C	-1.153124	-1.189564	-1.345442
C	1.184087	3.557746	-0.405217
C	2.562823	2.501883	-2.054305
C	1.796646	3.587635	-1.647326
C	-2.133506	-1.472979	-0.235211
C	-2.717398	-0.454122	0.513766
C	-2.468734	-2.782218	0.097039
C	-3.603634	-0.712993	1.546669
C	-3.353157	-3.064681	1.127696
C	-3.920819	-2.028051	1.852827
H	3.920005	-0.660038	2.130129
H	3.882755	1.100925	2.041811
H	0.282497	0.123716	1.798967
H	1.494586	0.924370	2.798005
H	1.486263	-0.826677	2.667736
H	2.818589	-1.829529	0.462645
H	0.835939	2.457387	1.385018
H	3.296285	0.556001	-1.566207
H	0.250380	0.242851	-0.709633
H	-1.025895	-2.084037	-1.952771
H	-1.542058	-0.418536	-2.010778
H	0.581313	4.394184	-0.074538
H	3.044005	2.511063	-3.024205
H	1.677459	4.446064	-2.295953
H	-2.028289	-3.592969	-0.470298
H	-4.043203	0.101493	2.106907
H	-3.597363	-4.092249	1.363040
H	-4.612886	-2.235046	2.658500
H	4.463320	0.165818	0.663152

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	1.740139
O2	C11	1.229650
N3	C11	1.369220
N3	C5	1.467078
N3	H27	1.010169
N4	C11	1.353954
N4	H30	1.006633
N4	C12	1.443449
C5	C7	1.531710
C5	C8	1.530849
C5	C6	1.526772
C6	C10	1.396114
C6	C9	1.392036
C7	H22	1.092566
C7	H40	1.090750
C7	H23	1.089424
C8	H25	1.090006
C8	H26	1.090558
C8	H24	1.090735
C9	C13	1.390473
C9	H28	1.081417
C10	C14	1.385588
C10	H29	1.083084
C12	H31	1.088631
C12	C16	1.508007
C12	H32	1.090149
C13	C15	1.385264
C13	H33	1.082734
C14	H34	1.082740
C14	C15	1.389790
C15	H35	1.082508
C16	C18	1.391716
C16	C17	1.392827
C17	C19	1.385394
C18	C20	1.387171
C18	H36	1.083134
C19	H37	1.081885
C19	C21	1.386981
C20	H38	1.082090
C20	C21	1.386599
C21	H39	1.082087

Solvation input


CPCM Dielectric	-0.02809002Eh
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	-1304.32364127	Eh
Nuclear Repulsion	1831.12149484	Eh
Electronic Energy	-3135.44513610	Eh
One Electron Energy	-5420.21238446	Eh
Two Electron Energy	2284.76724835	Eh
Potential Energy	-2604.14599345	Eh
Kinetic Energy	1299.82235218	Eh
Virial Ratio	2.00346300
Dispersion correction	-0.022672695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.43145	-14.48049	-0.04904
y	-0.26739	1.61751	1.35012
z	5.81676	-4.86524	0.95152
μ [Debye]			4.20022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32364127	Eh
Final Single Point Energy	-1304.34631396
CPCM Dielectric	-0.02809002	Eh
Nuclear Repulsion	1831.12149484	Eh
Dispersion correction	-0.022672695	Eh

Report data

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