cumyluron_CONF2_octanol

Title:	cumyluron_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379622
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_CONF2_octanol
Cl	-1.883823	0.960045	1.995192
O	1.037726	-3.162951	-0.276097
N	2.359831	-1.353839	-0.431524
N	0.565162	-1.386871	1.052051
C	2.852584	-0.003648	-0.170444
C	1.743163	1.024359	-0.398276
C	3.948054	0.253862	-1.211209
C	3.484653	0.079725	1.222150
C	1.604156	2.153483	0.403452
C	0.862920	0.863581	-1.469936
C	1.300058	-2.019352	0.095037
C	-0.772511	-1.842316	1.371059
C	0.609194	3.090987	0.148545
C	-0.128349	1.796640	-1.725607
C	-0.262252	2.916261	-0.913608
C	-1.800244	-1.259841	0.433223
C	-2.336021	0.013475	0.609408
C	-2.191510	-1.965596	-0.702579
C	-3.227178	0.569358	-0.295501
C	-3.076108	-1.425370	-1.623118
C	-3.593252	-0.154624	-1.419321
H	4.767116	-0.459472	-1.095440
H	4.356903	1.256051	-1.090014
H	3.999365	1.028386	1.372525
H	4.227827	-0.711305	1.324998
H	2.761952	-0.036807	2.030230
H	2.919520	-1.921353	-1.049471
H	2.264646	2.316525	1.244690
H	0.944167	-0.006151	-2.110090
H	0.733864	-0.409282	1.224485
H	-0.988964	-1.577105	2.405017
H	-0.798572	-2.928228	1.318426
H	0.515192	3.956145	0.792669
H	-0.803138	1.645039	-2.558299
H	-1.042408	3.641283	-1.106774
H	-1.790823	-2.958466	-0.863193
H	-3.625786	1.561000	-0.128403
H	-3.360267	-1.995983	-2.497468
H	-4.284272	0.278450	-2.130560
H	3.560835	0.168743	-2.227633

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	1.738066
O2	C11	1.230600
N3	C5	1.460816
N3	H27	1.008555
N3	C11	1.357679
N4	C12	1.448643
N4	H30	1.006913
N4	C11	1.362344
C5	C6	1.529549
C5	C8	1.531594
C5	C7	1.532827
C6	C9	1.391766
C6	C10	1.396113
C7	H23	1.089141
C7	H40	1.091009
C7	H22	1.092296
C8	H24	1.089724
C8	H26	1.090353
C8	H25	1.090236
C9	C13	1.390626
C9	H28	1.081902
C10	H29	1.082974
C10	C14	1.385129
C12	C16	1.508326
C12	H31	1.089155
C12	H32	1.087499
C13	C15	1.384961
C13	H33	1.082696
C14	C15	1.389541
C14	H34	1.082450
C15	H35	1.082411
C16	C17	1.392635
C16	C18	1.393279
C17	C19	1.386372
C18	C20	1.386272
C18	H36	1.082653
C19	H37	1.081741
C19	C21	1.386049
C20	C21	1.386999
C20	H38	1.082051
C21	H39	1.082092

Solvation input


CPCM Dielectric	-0.02873913Eh
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	-1304.32259183	Eh
Nuclear Repulsion	1886.11695211	Eh
Electronic Energy	-3190.43954394	Eh
One Electron Energy	-5530.36871267	Eh
Two Electron Energy	2339.92916873	Eh
Potential Energy	-2604.14889845	Eh
Kinetic Energy	1299.82630662	Eh
Virial Ratio	2.00345914
Dispersion correction	-0.025459846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.38630	-15.95172	0.43458
y	1.48180	0.31360	1.79539
z	-7.61403	7.34267	-0.27135
μ [Debye]			4.74570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32259183	Eh
Final Single Point Energy	-1304.34805168
CPCM Dielectric	-0.02873913	Eh
Nuclear Repulsion	1886.11695211	Eh
Dispersion correction	-0.025459846	Eh

Report data

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