cinidon-ethyl_CONF8_octanol

Title:	cinidon-ethyl_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364330
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_CONF8_octanol
Cl	-2.573391	3.717982	0.514501
Cl	-2.191264	-1.006692	-1.503425
O	3.296457	1.353088	-1.692540
O	2.055710	-0.823454	2.102014
O	-4.662098	-1.931958	-0.562618
O	-5.078257	-0.413887	1.021844
N	2.337527	0.471439	0.212194
C	6.186613	-2.034807	-0.768128
C	6.187212	-2.176000	0.753167
C	5.588915	-0.700320	-1.217996
C	4.771661	-2.139563	1.332165
C	4.356316	-0.426030	-0.441034
C	3.993231	-1.063721	0.671565
C	3.319079	0.582132	-0.769689
C	2.694130	-0.513051	1.130878
C	1.163865	1.247901	0.271200
C	-0.070509	0.620025	0.319433
C	1.244656	2.634076	0.286136
C	-1.246879	1.361566	0.406257
C	0.086024	3.387524	0.348680
C	-1.142110	2.753292	0.421759
C	-2.550341	0.711024	0.541385
C	-3.032471	-0.307885	-0.170626
C	-4.370587	-0.878450	0.162280
C	-5.910861	-2.604238	-0.312517
C	-5.926546	-3.857121	-1.147182
H	5.369940	-0.710917	-2.288264
H	6.302177	0.115892	-1.064750
H	4.795340	-1.984272	2.413223
H	4.263429	-3.096799	1.177932
H	7.202979	-2.128844	-1.152776
H	5.608588	-2.852840	-1.207250
H	6.675000	-3.107922	1.042273
H	6.776244	-1.365752	1.191972
H	-0.121044	-0.459613	0.313753
H	2.203613	3.133452	0.262105
H	0.144632	4.467075	0.354529
H	-3.203923	1.095502	1.316860
H	-5.993839	-2.841173	0.748900
H	-6.734663	-1.940049	-0.578797
H	-6.866555	-4.382821	-0.979459
H	-5.853303	-3.637108	-2.211851
H	-5.115781	-4.531617	-0.873132

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	1.728523
Cl2	C23	1.724040
O3	C14	1.202721
O4	C15	1.202928
O5	C24	1.311615
O5	C25	1.440111
O6	C24	1.206427
N7	C16	1.408495
N7	C15	1.392970
N7	C14	1.392764
C8	H31	1.090778
C8	C9	1.527833
C8	H32	1.093672
C8	C10	1.529863
C9	H33	1.090870
C9	H34	1.093623
C9	C11	1.529821
C10	C12	1.482635
C10	H27	1.092491
C10	H28	1.094728
C11	H29	1.092411
C11	H30	1.094709
C11	C13	1.483166
C12	C14	1.483329
C12	C13	1.332800
C13	C15	1.483870
C16	C18	1.388608
C16	C17	1.385725
C17	H35	1.080835
C17	C19	1.393294
C18	H36	1.081458
C18	C20	1.383482
C19	C21	1.395750
C19	C22	1.463037
C20	C21	1.384162
C20	H37	1.081157
C22	H38	1.084599
C22	C23	1.333261
C23	C24	1.492289
C25	H40	1.091193
C25	H39	1.090701
C25	C26	1.505532
C26	H42	1.089629
C26	H41	1.090004
C26	H43	1.089673

Solvation input


CPCM Dielectric	-0.03199250Eh
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	-2010.48796083	Eh
Nuclear Repulsion	2525.62832274	Eh
Electronic Energy	-4536.11628357	Eh
One Electron Energy	-7777.85706923	Eh
Two Electron Energy	3241.74078566	Eh
Potential Energy	-4015.10909960	Eh
Kinetic Energy	2004.62113876	Eh
Virial Ratio	2.00292665
Dispersion correction	-0.020660504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.06187	-19.13177	1.93010
y	-26.67619	25.14958	-1.52661
z	-0.16935	-0.10759	-0.27694
μ [Debye]			6.29449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48796083	Eh
Final Single Point Energy	-2010.50862134
CPCM Dielectric	-0.0319925	Eh
Nuclear Repulsion	2525.62832274	Eh
Dispersion correction	-0.020660504	Eh

Report data

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