cumyluron_CONF42_octanol

Title:	cumyluron_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379613
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_CONF42_octanol
Cl	-2.255696	-0.931120	2.980722
O	1.051539	-1.536325	-0.950003
N	2.042427	-0.535178	0.829322
N	0.307785	-2.013573	1.139863
C	2.884201	0.376717	0.057780
C	2.025793	1.196602	-0.906317
C	4.005341	-0.396536	-0.635580
C	3.519376	1.338901	1.066229
C	2.411439	1.451040	-2.217611
C	0.823431	1.745631	-0.457673
C	1.131060	-1.361765	0.260699
C	-0.973900	-2.501442	0.672894
C	1.617007	2.220635	-3.060583
C	0.028422	2.512177	-1.294635
C	0.421134	2.752337	-2.605763
C	-1.924721	-1.381911	0.322958
C	-2.526609	-0.587125	1.295863
C	-2.183367	-1.062079	-1.007484
C	-3.348252	0.481333	0.974244
C	-2.999205	0.004749	-1.353038
C	-3.579427	0.779767	-0.360226
H	4.730187	0.277537	-1.092914
H	3.637032	-1.069948	-1.407950
H	4.140758	0.797117	1.782847
H	2.764717	1.897577	1.622680
H	4.154210	2.059077	0.551115
H	1.975756	-0.359669	1.820312
H	3.333359	1.042411	-2.609358
H	0.488580	1.563398	0.556978
H	0.326934	-1.709281	2.101692
H	-1.390749	-3.137924	1.453084
H	-0.826874	-3.139299	-0.196879
H	1.936356	2.394890	-4.080549
H	-0.902661	2.921068	-0.922610
H	-0.200512	3.346089	-3.263763
H	-1.732898	-1.665355	-1.785259
H	-3.801980	1.076486	1.755506
H	-3.178657	0.230425	-2.395930
H	-4.216518	1.616005	-0.616721
H	4.540022	-0.993218	0.104326

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	1.740826
O2	C11	1.225803
N3	C5	1.461305
N3	H27	1.008618
N3	C11	1.355422
N4	H30	1.008997
N4	C12	1.448721
N4	C11	1.369513
C5	C7	1.528275
C5	C6	1.529235
C5	C8	1.531736
C6	C10	1.395847
C6	C9	1.390307
C7	H22	1.090381
C7	H23	1.088894
C7	H40	1.090584
C8	H24	1.092331
C8	H26	1.089500
C8	H25	1.091452
C9	H28	1.081841
C9	C13	1.390683
C10	H29	1.083905
C10	C14	1.385690
C12	H32	1.088569
C12	C16	1.509922
C12	H31	1.089756
C13	H33	1.082903
C13	C15	1.385525
C14	H34	1.082825
C14	C15	1.389588
C15	H35	1.082566
C16	C18	1.392575
C16	C17	1.393018
C17	C19	1.385691
C18	C20	1.386766
C18	H36	1.082496
C19	C21	1.386836
C19	H37	1.081872
C20	H38	1.082015
C20	C21	1.386718
C21	H39	1.082113

Solvation input


CPCM Dielectric	-0.03408671Eh
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	-1304.32398568	Eh
Nuclear Repulsion	1838.95516944	Eh
Electronic Energy	-3143.27915512	Eh
One Electron Energy	-5436.89703288	Eh
Two Electron Energy	2293.61787776	Eh
Potential Energy	-2604.14952816	Eh
Kinetic Energy	1299.82554248	Eh
Virial Ratio	2.00346081
Dispersion correction	-0.022794709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.76670	-17.78034	-0.01364
y	7.65544	-6.81129	0.84415
z	-10.23432	11.60061	1.36629
μ [Debye]			4.08235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32398568	Eh
Final Single Point Energy	-1304.34678039
CPCM Dielectric	-0.03408671	Eh
Nuclear Repulsion	1838.95516944	Eh
Dispersion correction	-0.022794709	Eh

Report data

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