cinidon-ethyl_CONF28_water

Title:	cinidon-ethyl_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364323
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_CONF28_water
Cl	-2.808248	3.248990	-0.470141
Cl	-1.796786	-1.804105	-1.372034
O	3.364687	1.696156	1.731226
O	2.037936	-1.148938	-1.559142
O	-5.055395	-0.768013	0.427531
O	-4.419274	-2.669921	-0.561592
N	2.345521	0.444504	0.081981
C	6.586655	-1.412256	0.904370
C	6.429810	-1.772852	-0.572204
C	5.852481	-0.117667	1.256692
C	4.967031	-2.020160	-0.943822
C	4.516662	-0.115771	0.612318
C	4.124006	-0.957350	-0.344704
C	3.397170	0.806984	0.918633
C	2.728686	-0.627375	-0.720977
C	1.113269	1.119546	-0.021664
C	-0.067744	0.410579	0.121168
C	1.085727	2.482455	-0.287659
C	-1.302094	1.040270	-0.028624
C	-0.129578	3.133701	-0.398643
C	-1.306503	2.415292	-0.275114
C	-2.562382	0.313354	0.114642
C	-2.870116	-0.884058	-0.388067
C	-4.189780	-1.546632	-0.187317
C	-6.381128	-1.285957	0.665761
C	-7.204967	-0.178850	1.268729
H	6.417061	0.754886	0.912944
H	5.754091	-0.005314	2.338767
H	4.633216	-2.995965	-0.577235
H	4.836061	-2.043283	-2.027973
H	6.192422	-2.226873	1.517904
H	7.642778	-1.312353	1.156665
H	6.822985	-0.958871	-1.187623
H	7.021277	-2.658110	-0.807456
H	-0.030961	-0.637358	0.381800
H	2.003177	3.039223	-0.421044
H	-0.156265	4.195107	-0.602116
H	-3.340192	0.811651	0.680656
H	-6.812408	-1.621806	-0.278392
H	-6.316112	-2.142567	1.338586
H	-7.277920	0.678401	0.599522
H	-8.214492	-0.549764	1.444066
H	-6.801745	0.154418	2.224651

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	1.728678
Cl2	C23	1.722415
O3	C14	1.204985
O4	C15	1.204859
O5	C25	1.443117
O5	C24	1.316653
O6	C24	1.206038
N7	C15	1.393012
N7	C16	1.408854
N7	C14	1.391885
C8	H32	1.090426
C8	C9	1.528038
C8	H31	1.093364
C8	C10	1.529413
C9	C11	1.529374
C9	H33	1.093569
C9	H34	1.090348
C10	H27	1.094652
C10	H28	1.092332
C10	C12	1.483116
C11	C13	1.482970
C11	H29	1.094538
C11	H30	1.092278
C12	C13	1.333539
C12	C14	1.482757
C13	C15	1.482357
C16	C18	1.388896
C16	C17	1.384856
C17	C19	1.393760
C17	H35	1.080488
C18	H36	1.081433
C18	C20	1.383259
C19	C22	1.461936
C19	C21	1.396947
C20	H37	1.081063
C20	C21	1.384386
C22	H38	1.083356
C22	C23	1.334621
C23	C24	1.490241
C25	C26	1.505977
C25	H40	1.091193
C25	H39	1.090973
C26	H41	1.089972
C26	H43	1.089698
C26	H42	1.089707

Solvation input


CPCM Dielectric	-0.04179533Eh
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	-2010.47683835	Eh
Nuclear Repulsion	2535.59274353	Eh
Electronic Energy	-4546.06958188	Eh
One Electron Energy	-7797.95103797	Eh
Two Electron Energy	3251.88145609	Eh
Potential Energy	-4015.07806042	Eh
Kinetic Energy	2004.60122207	Eh
Virial Ratio	2.00293106
Dispersion correction	-0.020915840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.92678	-16.44128	1.48550
y	-9.48211	10.19778	0.71567
z	9.98635	-8.94811	1.03825
μ [Debye]			4.95282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.47683835	Eh
Final Single Point Energy	-2010.49775419
CPCM Dielectric	-0.04179533	Eh
Nuclear Repulsion	2535.59274353	Eh
Dispersion correction	-0.020915840	Eh

Report data

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