cinidon-ethyl_CONF38_octanol

Title:	cinidon-ethyl_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364338
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_CONF38_octanol
Cl	-2.657451	2.945295	-0.258218
Cl	-3.213114	0.146846	1.679782
O	3.388781	0.930117	1.892835
O	2.563234	-0.656813	-2.287471
O	-5.185437	-1.504509	0.512440
O	-4.387107	-1.633812	-1.568634
N	2.615820	0.304570	-0.189522
C	6.763844	-1.791115	0.508092
C	6.818762	-1.633966	-1.010950
C	5.962329	-0.669315	1.171275
C	5.426601	-1.692138	-1.642442
C	4.723747	-0.421730	0.394178
C	4.483740	-0.882015	-0.833555
C	3.545428	0.358663	0.846082
C	3.130418	-0.439551	-1.249190
C	1.352803	0.927420	-0.180003
C	0.215044	0.182216	-0.447926
C	1.247162	2.286963	0.082931
C	-1.041460	0.779502	-0.462745
C	0.003504	2.891865	0.079585
C	-1.129447	2.143601	-0.197829
C	-2.209561	-0.049255	-0.791866
C	-3.192065	-0.379089	0.041401
C	-4.315743	-1.236976	-0.431725
C	-6.314058	-2.330841	0.165834
C	-7.128371	-2.542989	1.414233
H	6.549960	0.253159	1.219145
H	5.717638	-0.922373	2.205614
H	5.064546	-2.724111	-1.692750
H	5.449640	-1.331751	-2.673635
H	6.307337	-2.753595	0.755579
H	7.773914	-1.810305	0.919152
H	7.286181	-0.676939	-1.259061
H	7.449234	-2.410820	-1.445231
H	0.290507	-0.880664	-0.636803
H	2.128313	2.884768	0.271432
H	-0.078698	3.951969	0.275697
H	-2.249166	-0.457720	-1.795892
H	-6.900643	-1.831357	-0.607496
H	-5.958616	-3.281001	-0.236681
H	-7.500429	-1.602594	1.820891
H	-7.990386	-3.164311	1.171035
H	-6.555942	-3.056472	2.186789

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	1.726603
Cl2	C23	1.720855
O3	C14	1.202826
O4	C15	1.202883
O5	C24	1.311255
O5	C25	1.441092
O6	C24	1.206289
N7	C15	1.393350
N7	C16	1.408277
N7	C14	1.392685
C8	H32	1.090679
C8	H31	1.093625
C8	C9	1.528136
C8	C10	1.529926
C9	H33	1.093591
C9	H34	1.090687
C9	C11	1.529797
C10	C12	1.482991
C10	H27	1.094788
C10	H28	1.092597
C11	C13	1.483100
C11	H30	1.092597
C11	H29	1.094798
C12	C14	1.483801
C12	C13	1.332964
C13	C15	1.483242
C16	C18	1.388759
C16	C17	1.386221
C17	H35	1.082166
C17	C19	1.391320
C18	H36	1.081356
C18	C20	1.382969
C19	C21	1.392368
C19	C22	1.469564
C20	C21	1.385798
C20	H37	1.081220
C22	H38	1.084657
C22	C23	1.329826
C23	C24	1.490795
C25	H40	1.091403
C25	H39	1.091607
C25	C26	1.505527
C26	H43	1.090038
C26	H41	1.090019
C26	H42	1.090072

Solvation input


CPCM Dielectric	-0.03288803Eh
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	-2010.48615520	Eh
Nuclear Repulsion	2516.82367746	Eh
Electronic Energy	-4527.30983266	Eh
One Electron Energy	-7760.46621132	Eh
Two Electron Energy	3233.15637865	Eh
Potential Energy	-4015.11793876	Eh
Kinetic Energy	2004.63178356	Eh
Virial Ratio	2.00292042
Dispersion correction	-0.020674823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.32186	-21.54199	1.77987
y	-22.57887	21.55545	-1.02342
z	-1.29466	1.61231	0.31764
μ [Debye]			5.28072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.4861552	Eh
Final Single Point Energy	-2010.50683003
CPCM Dielectric	-0.03288803	Eh
Nuclear Repulsion	2516.82367746	Eh
Dispersion correction	-0.020674823	Eh

Report data

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