cinidon-ethyl_CONF40_water

Title:	cinidon-ethyl_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364314
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_CONF40_water
Cl	-2.806311	3.272514	0.571451
Cl	-1.862904	-1.658686	1.500709
O	3.400276	1.823910	-1.584363
O	1.990591	-1.239726	1.467465
O	-4.944875	-0.845036	-0.689773
O	-4.525581	-2.477625	0.780334
N	2.345310	0.474879	-0.037166
C	6.785193	-0.993135	-0.440162
C	6.117556	-2.329053	-0.118168
C	5.853006	-0.064491	-1.220254
C	4.883797	-2.151454	0.768392
C	4.504903	-0.094480	-0.603483
C	4.084383	-1.003627	0.276524
C	3.407976	0.874240	-0.842748
C	2.698031	-0.667377	0.677741
C	1.115795	1.150518	0.087771
C	-0.067040	0.455505	-0.104210
C	1.090262	2.499115	0.419464
C	-1.297510	1.087309	0.055823
C	-0.123163	3.152298	0.542752
C	-1.301442	2.447639	0.365155
C	-2.555519	0.365148	-0.136044
C	-2.886261	-0.807636	0.406793
C	-4.199245	-1.476819	0.191477
C	-6.278232	-1.341598	-0.928598
C	-6.924021	-0.445065	-1.951837
H	5.780274	-0.377358	-2.266642
H	6.240833	0.956558	-1.236010
H	5.175311	-1.968212	1.807424
H	4.276748	-3.059511	0.780980
H	7.082241	-0.502882	0.491004
H	7.698034	-1.158895	-1.013168
H	5.822336	-2.818654	-1.050210
H	6.827303	-2.994311	0.374509
H	-0.037978	-0.581466	-0.408374
H	2.007956	3.044014	0.593933
H	-0.146919	4.202830	0.796560
H	-3.297324	0.842781	-0.765089
H	-6.221819	-2.370559	-1.286868
H	-6.836166	-1.333084	0.009093
H	-6.988264	0.585786	-1.603816
H	-6.388057	-0.463009	-2.900586
H	-7.938548	-0.797114	-2.136016

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	1.728470
Cl2	C23	1.722846
O3	C14	1.204959
O4	C15	1.204873
O5	C25	1.442724
O5	C24	1.315947
O6	C24	1.206176
N7	C15	1.392930
N7	C16	1.408476
N7	C14	1.392017
C8	C9	1.527775
C8	H32	1.090454
C8	H31	1.093460
C8	C10	1.529672
C9	H34	1.090431
C9	H33	1.093420
C9	C11	1.529605
C10	C12	1.482797
C10	H27	1.094579
C10	H28	1.092337
C11	H29	1.094598
C11	H30	1.092353
C11	C13	1.482735
C12	C14	1.482874
C12	C13	1.333341
C13	C15	1.481894
C16	C18	1.389023
C16	C17	1.385279
C17	C19	1.392424
C17	H35	1.081050
C18	H36	1.081442
C18	C20	1.383564
C19	C21	1.395063
C19	C22	1.463187
C20	H37	1.081018
C20	C21	1.384351
C22	H38	1.083562
C22	C23	1.333973
C23	C24	1.489327
C25	H40	1.091159
C25	H39	1.091009
C25	C26	1.505933
C26	H42	1.089818
C26	H41	1.089908
C26	H43	1.089553

Solvation input


CPCM Dielectric	-0.04218793Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2010.47704162	Eh
Nuclear Repulsion	2537.46475735	Eh
Electronic Energy	-4547.94179897	Eh
One Electron Energy	-7801.70730318	Eh
Two Electron Energy	3253.76550421	Eh
Potential Energy	-4015.08581865	Eh
Kinetic Energy	2004.60877704	Eh
Virial Ratio	2.00292739
Dispersion correction	-0.021004933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.66216	-17.09230	1.56986
y	-11.09858	11.61476	0.51618
z	-13.06895	11.69727	-1.37167
μ [Debye]			5.45889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.47704162	Eh
Final Single Point Energy	-2010.49804655
CPCM Dielectric	-0.04218793	Eh
Nuclear Repulsion	2537.46475735	Eh
Dispersion correction	-0.021004933	Eh

Report data

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