cinidon-ethyl_CONF9_octanol

Title:	cinidon-ethyl_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364329
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
cinidon-ethyl_CONF9_octanol
Cl	-2.544182	3.776083	-0.311365
Cl	-2.312650	-0.949549	1.525401
O	2.063696	-0.709484	-2.072358
O	3.277291	1.237650	1.854289
O	-4.743208	-1.848314	0.436032
O	-5.047063	-0.312095	-1.157826
N	2.332935	0.472015	-0.107915
C	6.211387	-2.092785	-0.815435
C	6.226272	-2.034935	0.712186
C	4.789507	-2.048405	-1.378807
C	5.600010	-0.745056	1.246999
C	4.001193	-1.020589	-0.655743
C	4.360006	-0.444813	0.491645
C	2.698032	-0.453932	-1.082694
C	3.311441	0.529814	0.882167
C	1.165017	1.259456	-0.138505
C	-0.074810	0.647673	-0.239862
C	1.260162	2.643835	-0.081320
C	-1.239204	1.408788	-0.311252
C	0.111415	3.413861	-0.120554
C	-1.121190	2.797300	-0.247690
C	-2.545099	0.781752	-0.522382
C	-3.076382	-0.236326	0.153621
C	-4.395738	-0.793023	-0.263179
C	-5.995465	-2.483742	0.115272
C	-6.138259	-3.687812	1.009318
H	4.297545	-3.020604	-1.269339
H	4.799959	-1.837980	-2.450976
H	6.295015	0.095312	1.147319
H	5.384119	-0.829568	2.314912
H	6.783924	-1.251667	-1.216638
H	6.709815	-3.000890	-1.157739
H	5.677745	-2.892737	1.111587
H	7.250505	-2.121454	1.077625
H	-0.139564	-0.430578	-0.289285
H	2.225336	3.128261	-0.020275
H	0.180848	4.491619	-0.068490
H	-3.145972	1.181868	-1.332089
H	-6.811187	-1.775247	0.273148
H	-5.996262	-2.774972	-0.937021
H	-5.342263	-4.413212	0.839276
H	-6.139941	-3.410599	2.063774
H	-7.087383	-4.178519	0.793513

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	C21	1.728287
Cl2	C23	1.724458
O3	C14	1.202965
O4	C15	1.203004
O5	C25	1.440418
O5	C24	1.312734
O6	C24	1.206611
N7	C16	1.408911
N7	C14	1.393150
N7	C15	1.393225
C8	C9	1.528788
C8	H31	1.093728
C8	H32	1.090989
C8	C10	1.530065
C9	H34	1.090910
C9	H33	1.093722
C9	C11	1.530365
C10	H28	1.092673
C10	H27	1.095071
C10	C12	1.483464
C11	H30	1.092790
C11	C13	1.482672
C11	H29	1.095074
C12	C13	1.332953
C12	C14	1.483784
C13	C15	1.483878
C16	C18	1.388822
C16	C17	1.386262
C17	H35	1.081324
C17	C19	1.392913
C18	H36	1.081645
C18	C20	1.383510
C19	C21	1.394967
C19	C22	1.463937
C20	C21	1.384061
C20	H37	1.081246
C22	H38	1.084789
C22	C23	1.332563
C23	C24	1.491420
C25	H39	1.091921
C25	H40	1.091850
C25	C26	1.506484
C26	H43	1.090047
C26	H41	1.090289
C26	H42	1.090288

Solvation input


CPCM Dielectric	-0.03212504Eh
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	-2010.48809721	Eh
Nuclear Repulsion	2523.04955546	Eh
Electronic Energy	-4533.53765267	Eh
One Electron Energy	-7772.72280176	Eh
Two Electron Energy	3239.18514909	Eh
Potential Energy	-4015.08702314	Eh
Kinetic Energy	2004.59892592	Eh
Virial Ratio	2.00293783
Dispersion correction	-0.020692723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.94715	-19.03380	1.91335
y	-26.33607	24.83980	-1.49626
z	-1.23864	1.43969	0.20105
μ [Debye]			6.19497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48809721	Eh
Final Single Point Energy	-2010.50878994
CPCM Dielectric	-0.03212504	Eh
Nuclear Repulsion	2523.04955546	Eh
Dispersion correction	-0.020692723	Eh

Report data

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