cinidon-ethyl_CONF11_octanol

Title:	cinidon-ethyl_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364348
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_CONF11_octanol
Cl	-2.603425	3.626329	-0.680230
Cl	-2.169189	-1.447006	-0.870043
O	1.734880	-1.391318	-1.250379
O	3.626283	1.942737	1.197801
O	-4.729817	-1.911595	0.166307
O	-4.980354	-0.093161	1.439887
N	2.342846	0.484450	-0.048265
C	6.102391	-2.308884	-0.395085
C	6.413221	-1.646342	0.946515
C	4.596998	-2.445206	-0.626863
C	5.856941	-0.223124	1.022663
C	3.924929	-1.179319	-0.245085
C	4.481310	-0.200427	0.468614
C	2.542387	-0.778632	-0.602884
C	3.494283	0.897248	0.617593
C	1.164536	1.243734	-0.182264
C	-0.046377	0.703129	0.219267
C	1.215264	2.520802	-0.726176
C	-1.231777	1.417500	0.064061
C	0.051958	3.258247	-0.855417
C	-1.156493	2.705931	-0.465833
C	-2.517585	0.856830	0.479790
C	-3.000452	-0.345203	0.163696
C	-4.340373	-0.763107	0.666970
C	-6.019196	-2.418271	0.558313
C	-6.257739	-3.692738	-0.208472
H	4.185247	-3.266708	-0.031403
H	4.380707	-2.692463	-1.668955
H	6.485478	0.470713	0.454661
H	5.859294	0.144313	2.051610
H	6.537071	-1.713160	-1.202819
H	6.570884	-3.292591	-0.445565
H	5.980456	-2.244272	1.753658
H	7.490676	-1.627074	1.115264
H	-0.069957	-0.273308	0.682666
H	2.153430	2.942115	-1.060968
H	0.087718	4.253741	-1.276075
H	-3.154321	1.484224	1.094178
H	-6.023479	-2.598046	1.635269
H	-6.786857	-1.675274	0.333854
H	-5.506618	-4.449233	0.019459
H	-7.231699	-4.096250	0.068364
H	-6.263707	-3.519141	-1.284814

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	1.728210
Cl2	C23	1.724408
O3	C14	1.202789
O4	C15	1.202960
O5	C25	1.439753
O5	C24	1.312004
O6	C24	1.206567
N7	C16	1.408149
N7	C14	1.393842
N7	C15	1.392687
C8	C9	1.528224
C8	C10	1.529220
C8	H31	1.093740
C8	H32	1.090740
C9	H34	1.090760
C9	H33	1.093748
C9	C11	1.529966
C10	C12	1.483206
C10	H28	1.092645
C10	H27	1.094978
C11	C13	1.483188
C11	H30	1.092587
C11	H29	1.095032
C12	C13	1.333100
C12	C14	1.483237
C13	C15	1.483680
C16	C18	1.388998
C16	C17	1.385565
C17	H35	1.081075
C17	C19	1.392691
C18	H36	1.081548
C18	C20	1.383405
C19	C21	1.395174
C19	C22	1.463039
C20	C21	1.384624
C20	H37	1.081314
C22	C23	1.333401
C22	H38	1.084679
C23	C24	1.491079
C25	H40	1.091664
C25	H39	1.091866
C25	C26	1.506363
C26	H41	1.090147
C26	H43	1.090268
C26	H42	1.089981

Solvation input


CPCM Dielectric	-0.03274087Eh
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	-2010.48809672	Eh
Nuclear Repulsion	2533.64178949	Eh
Electronic Energy	-4544.12988620	Eh
One Electron Energy	-7794.14838004	Eh
Two Electron Energy	3250.01849384	Eh
Potential Energy	-4015.10268752	Eh
Kinetic Energy	2004.61459080	Eh
Virial Ratio	2.00292999
Dispersion correction	-0.020960807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.40049	-18.54676	1.85374
y	-24.05364	22.62115	-1.43249
z	4.80267	-4.92437	-0.12170
μ [Debye]			5.96277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48809672	Eh
Final Single Point Energy	-2010.50905752
CPCM Dielectric	-0.03274087	Eh
Nuclear Repulsion	2533.64178949	Eh
Dispersion correction	-0.020960807	Eh

Report data

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