cinidon-ethyl_CONF48_octanol

Title:	cinidon-ethyl_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364333
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_CONF48_octanol
Cl	-2.682004	3.032784	0.377954
Cl	-3.090045	0.708133	-2.080769
O	3.649680	1.370709	1.779745
O	2.064041	-1.280986	-1.559171
O	-4.501076	-1.731577	0.569219
O	-5.312292	-1.006270	-1.383107
N	2.504187	0.233356	0.128262
C	6.692637	-1.826080	0.690642
C	6.459840	-2.136179	-0.787668
C	6.038976	-0.507514	1.109002
C	4.973176	-2.289583	-1.113456
C	4.676631	-0.426056	0.527760
C	4.207701	-1.211595	-0.441603
C	3.607934	0.521482	0.928717
C	2.808797	-0.816973	-0.736384
C	1.266124	0.901778	0.179245
C	0.095292	0.169684	0.305497
C	1.212633	2.287164	0.093728
C	-1.143669	0.801944	0.312377
C	-0.009310	2.932039	0.162188
C	-1.177243	2.193574	0.267239
C	-2.352311	-0.033420	0.380013
C	-3.248913	-0.146927	-0.597111
C	-4.467904	-1.000950	-0.525841
C	-5.642359	-2.589447	0.765282
C	-5.434369	-3.342921	2.052479
H	6.629540	0.346529	0.761339
H	5.996392	-0.419269	2.197241
H	4.598591	-3.260897	-0.773837
H	4.803634	-2.263429	-2.192536
H	6.284870	-2.638121	1.299345
H	7.762245	-1.785959	0.900951
H	6.879372	-1.330542	-1.397116
H	6.990830	-3.047173	-1.067157
H	0.130236	-0.908442	0.392063
H	2.114228	2.871747	-0.027553
H	-0.049970	4.011842	0.119676
H	-2.485960	-0.631871	1.273916
H	-6.548234	-1.981582	0.807063
H	-5.730213	-3.274346	-0.080135
H	-6.287046	-4.001986	2.216608
H	-4.537779	-3.962301	2.017801
H	-5.364048	-2.671485	2.908564

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	1.726510
Cl2	C23	1.719770
O3	C14	1.202987
O4	C15	1.202892
O5	C24	1.316842
O5	C25	1.441148
O6	C24	1.203297
N7	C15	1.394127
N7	C16	1.407902
N7	C14	1.393557
C8	C9	1.528318
C8	H32	1.090826
C8	H31	1.093711
C8	C10	1.530005
C9	C11	1.529654
C9	H33	1.093840
C9	H34	1.090860
C10	H27	1.095000
C10	H28	1.092641
C10	C12	1.483395
C11	C13	1.483036
C11	H30	1.092631
C11	H29	1.095037
C12	C13	1.332903
C12	C14	1.483478
C13	C15	1.483090
C16	C18	1.389053
C16	C17	1.386632
C17	H35	1.082160
C17	C19	1.390980
C18	H36	1.081351
C18	C20	1.383364
C19	C22	1.470790
C19	C21	1.392767
C20	C21	1.385797
C20	H37	1.081404
C22	H38	1.084006
C22	C23	1.330996
C23	C24	1.490092
C25	H39	1.091721
C25	H40	1.091574
C25	C26	1.505941
C26	H43	1.090254
C26	H41	1.090121
C26	H42	1.090279

Solvation input


CPCM Dielectric	-0.03537487Eh
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	-2010.48544600	Eh
Nuclear Repulsion	2530.27270301	Eh
Electronic Energy	-4540.75814901	Eh
One Electron Energy	-7787.24841481	Eh
Two Electron Energy	3246.49026581	Eh
Potential Energy	-4015.10349666	Eh
Kinetic Energy	2004.61805066	Eh
Virial Ratio	2.00292694
Dispersion correction	-0.020720463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.26715	-24.78573	2.48141
y	-28.12819	26.42871	-1.69947
z	11.58707	-10.01156	1.57551
μ [Debye]			8.63009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.485446	Eh
Final Single Point Energy	-2010.50616646
CPCM Dielectric	-0.03537487	Eh
Nuclear Repulsion	2530.27270301	Eh
Dispersion correction	-0.020720463	Eh

Report data

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