cumyluron_CONF37_octanol

Title:	cumyluron_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379617
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_CONF37_octanol
Cl	-2.032632	-2.896880	-1.320912
O	0.927055	-0.203611	1.913810
N	2.107237	-0.942112	0.120324
N	0.318483	-2.150610	0.919339
C	2.888803	0.278422	-0.074106
C	1.955077	1.476654	-0.252132
C	3.675735	0.087789	-1.373976
C	3.888253	0.456661	1.068352
C	0.842260	1.360708	-1.086344
C	2.183617	2.700159	0.366968
C	1.106691	-1.036089	1.032355
C	-1.017764	-2.128444	1.479345
C	-0.019583	2.427452	-1.284294
C	1.323355	3.774342	0.168252
C	0.215713	3.643045	-0.653573
C	-1.930682	-1.160273	0.765284
C	-2.413092	-1.399212	-0.519753
C	-2.270946	0.054889	1.354572
C	-3.195737	-0.479295	-1.199538
C	-3.050142	0.991567	0.692294
C	-3.509827	0.725396	-0.588513
H	4.269694	0.975875	-1.587751
H	3.014963	-0.083169	-2.225843
H	4.580737	1.273668	0.864057
H	4.480983	-0.452853	1.171934
H	3.403867	0.653969	2.023133
H	2.110478	-1.599040	-0.644954
H	0.631435	0.420096	-1.582061
H	3.031875	2.833353	1.024953
H	0.426285	-2.709456	0.085902
H	-0.967022	-1.866866	2.535053
H	-1.412277	-3.143323	1.433017
H	-0.879983	2.307313	-1.930671
H	1.520196	4.713904	0.669334
H	-0.458748	4.476628	-0.802200
H	-1.911529	0.266971	2.353338
H	-3.555877	-0.698156	-2.196044
H	-3.291448	1.929897	1.173939
H	-4.115523	1.449387	-1.117594
H	4.358528	-0.761118	-1.295714

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	1.740579
O2	C11	1.225664
N3	C5	1.462310
N3	C11	1.357102
N3	H27	1.008571
N4	C12	1.449018
N4	H30	1.009231
N4	C11	1.369745
C5	C8	1.528359
C5	C7	1.531426
C5	C6	1.529476
C6	C10	1.390137
C6	C9	1.395606
C7	H40	1.092234
C7	H23	1.091569
C7	H22	1.089580
C8	H26	1.088654
C8	H24	1.090308
C8	H25	1.090538
C9	H28	1.083943
C9	C13	1.385605
C10	H29	1.081770
C10	C14	1.390470
C12	C16	1.510185
C12	H31	1.088815
C12	H32	1.089847
C13	C15	1.389547
C13	H33	1.082832
C14	H34	1.082869
C14	C15	1.385462
C15	H35	1.082519
C16	C18	1.392716
C16	C17	1.393245
C17	C19	1.385961
C18	C20	1.386768
C18	H36	1.082448
C19	H37	1.081954
C19	C21	1.386825
C20	H38	1.081977
C20	C21	1.386587
C21	H39	1.082108

Solvation input


CPCM Dielectric	-0.03409952Eh
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	-1304.32370403	Eh
Nuclear Repulsion	1846.44510152	Eh
Electronic Energy	-3150.76880555	Eh
One Electron Energy	-5451.87432851	Eh
Two Electron Energy	2301.10552296	Eh
Potential Energy	-2604.14487178	Eh
Kinetic Energy	1299.82116776	Eh
Virial Ratio	2.00346397
Dispersion correction	-0.023156898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.04051	-16.94381	0.09670
y	13.11780	-13.63416	-0.51636
z	1.92294	-3.41634	-1.49341
μ [Debye]			4.02395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32370403	Eh
Final Single Point Energy	-1304.34686093
CPCM Dielectric	-0.03409952	Eh
Nuclear Repulsion	1846.44510152	Eh
Dispersion correction	-0.023156898	Eh

Report data

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