cinidon-ethyl_CONF46_octanol

Title:	cinidon-ethyl_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364334
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_CONF46_octanol
Cl	-2.697530	2.923069	-0.620149
Cl	-3.009548	0.843205	2.138542
O	3.511664	1.400223	1.422843
O	2.235205	-1.391561	-1.934612
O	-4.639805	-1.619442	-0.360539
O	-5.183856	-1.028495	1.725878
N	2.516911	0.186406	-0.271652
C	6.722412	-1.718614	0.626407
C	6.591917	-2.078222	-0.853143
C	5.997580	-0.415079	0.964977
C	5.134134	-2.297790	-1.260931
C	4.673620	-0.397112	0.296473
C	4.292993	-1.225821	-0.675585
C	3.553050	0.527646	0.596045
C	2.907950	-0.880608	-1.078274
C	1.269299	0.836675	-0.336485
C	0.097769	0.097921	-0.256394
C	1.211889	2.216657	-0.487106
C	-1.143729	0.721768	-0.328182
C	-0.015917	2.850426	-0.547887
C	-1.182901	2.106197	-0.476000
C	-2.360299	-0.104673	-0.274091
C	-3.230070	-0.121855	0.732486
C	-4.458235	-0.966129	0.767906
C	-5.800826	-2.463902	-0.476511
C	-5.818461	-3.024358	-1.874498
H	6.578629	0.450826	0.631359
H	5.882763	-0.300129	2.045252
H	4.773989	-3.269648	-0.908168
H	5.029109	-2.315208	-2.348089
H	6.307279	-2.528457	1.233239
H	7.775262	-1.632203	0.899380
H	7.016845	-1.273801	-1.460597
H	7.172238	-2.975569	-1.072898
H	0.136150	-0.975161	-0.121169
H	2.116318	2.803301	-0.574488
H	-0.061255	3.924108	-0.669386
H	-2.530472	-0.770994	-1.112229
H	-5.745205	-3.260182	0.268353
H	-6.698289	-1.874400	-0.279946
H	-4.935951	-3.630902	-2.079346
H	-6.694757	-3.662381	-1.989109
H	-5.882068	-2.235074	-2.623890

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	1.726893
Cl2	C23	1.719583
O3	C14	1.202788
O4	C15	1.202902
O5	C24	1.316501
O5	C25	1.440324
O6	C24	1.203381
N7	C14	1.393889
N7	C15	1.393582
N7	C16	1.408399
C8	H32	1.091089
C8	C9	1.528206
C8	H31	1.093813
C8	C10	1.529449
C9	C11	1.529586
C9	H33	1.093918
C9	H34	1.091007
C10	H27	1.094856
C10	H28	1.092424
C10	C12	1.483270
C11	C13	1.482992
C11	H29	1.094831
C11	H30	1.092358
C12	C13	1.332866
C12	C14	1.483441
C13	C15	1.483130
C16	C18	1.389364
C16	C17	1.387319
C17	C19	1.391279
C17	H35	1.082249
C18	H36	1.081563
C18	C20	1.383064
C19	C22	1.471725
C19	C21	1.392849
C20	C21	1.385964
C20	H37	1.081485
C22	C23	1.330411
C22	H38	1.084167
C23	C24	1.490786
C25	C26	1.506250
C25	H40	1.091600
C25	H39	1.091777
C26	H41	1.090267
C26	H43	1.090231
C26	H42	1.090002

Solvation input


CPCM Dielectric	-0.03469228Eh
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	-2010.48576756	Eh
Nuclear Repulsion	2524.89139655	Eh
Electronic Energy	-4535.37716411	Eh
One Electron Energy	-7776.38886474	Eh
Two Electron Energy	3241.01170063	Eh
Potential Energy	-4015.09701695	Eh
Kinetic Energy	2004.61124939	Eh
Virial Ratio	2.00293050
Dispersion correction	-0.020734517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.27804	-23.93932	2.33872
y	-26.96456	25.34591	-1.61865
z	-11.36076	9.68505	-1.67570
μ [Debye]			8.39086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48576756	Eh
Final Single Point Energy	-2010.50650207
CPCM Dielectric	-0.03469228	Eh
Nuclear Repulsion	2524.89139655	Eh
Dispersion correction	-0.020734517	Eh

Report data

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