cinidon-ethyl_CONF29_octanol

Title:	cinidon-ethyl_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364342
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_CONF29_octanol
Cl	-2.852118	3.146667	0.593073
Cl	-1.778435	-1.932826	1.119954
O	3.452659	1.923744	-1.473051
O	1.992827	-1.310337	1.372432
O	-5.034222	-0.755485	-0.594820
O	-4.440107	-2.701712	0.329249
N	2.363862	0.477124	-0.042051
C	6.842858	-0.911016	-0.353690
C	6.178128	-2.269026	-0.131538
C	5.928859	0.062458	-1.102731
C	4.908736	-2.155981	0.714783
C	4.555882	-0.024273	-0.548008
C	4.116921	-0.986553	0.263261
C	3.449696	0.938173	-0.783053
C	2.711688	-0.692290	0.632497
C	1.118675	1.124000	0.076760
C	-0.044888	0.416003	-0.178651
C	1.057802	2.452842	0.475814
C	-1.293670	1.009616	-0.006621
C	-0.171505	3.073689	0.603470
C	-1.330590	2.354730	0.369178
C	-2.541669	0.280199	-0.225808
C	-2.849472	-0.946449	0.199911
C	-4.182836	-1.577551	-0.014110
C	-6.383333	-1.213846	-0.797549
C	-7.174265	-0.061557	-1.360424
H	5.906782	-0.167227	-2.172854
H	6.303672	1.086069	-1.023306
H	5.154028	-2.042325	1.775792
H	4.309246	-3.066984	0.641931
H	7.112933	-0.477774	0.613601
H	7.772724	-1.038545	-0.909465
H	5.926067	-2.711195	-1.099509
H	6.878067	-2.952696	0.350768
H	0.017629	-0.601563	-0.537226
H	1.961139	3.004008	0.699407
H	-0.225260	4.109462	0.908726
H	-3.318414	0.810784	-0.762433
H	-6.379896	-2.064229	-1.482327
H	-6.800929	-1.544877	0.155258
H	-8.206338	-0.378485	-1.509665
H	-7.183001	0.789543	-0.678693
H	-6.783434	0.266401	-2.323916

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	1.729838
Cl2	C23	1.722364
O3	C14	1.203103
O4	C15	1.202600
O5	C24	1.318285
O5	C25	1.439199
O6	C24	1.203255
N7	C15	1.394104
N7	C16	1.408210
N7	C14	1.393085
C8	C9	1.528204
C8	H32	1.090780
C8	H31	1.093751
C8	C10	1.531048
C9	H34	1.090843
C9	H33	1.093625
C9	C11	1.529835
C10	C12	1.483343
C10	H27	1.094717
C10	H28	1.092965
C11	H29	1.094909
C11	H30	1.092988
C11	C13	1.482702
C12	C14	1.484990
C12	C13	1.332977
C13	C15	1.482432
C16	C18	1.388802
C16	C17	1.385775
C17	C19	1.393351
C17	H35	1.080706
C18	H36	1.081571
C18	C20	1.383092
C19	C21	1.397111
C19	C22	1.462051
C20	H37	1.081155
C20	C21	1.383934
C22	H38	1.082968
C22	C23	1.334408
C23	C24	1.490622
C25	C26	1.506709
C25	H39	1.091826
C25	H40	1.091700
C26	H42	1.090507
C26	H43	1.090239
C26	H41	1.089904

Solvation input


CPCM Dielectric	-0.03393475Eh
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	-2010.48737311	Eh
Nuclear Repulsion	2537.82619994	Eh
Electronic Energy	-4548.31357305	Eh
One Electron Energy	-7802.38238731	Eh
Two Electron Energy	3254.06881426	Eh
Potential Energy	-4015.09413930	Eh
Kinetic Energy	2004.60676620	Eh
Virial Ratio	2.00293355
Dispersion correction	-0.020997894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.98084	-16.54254	1.43831
y	-8.47616	9.15373	0.67757
z	-9.90905	9.01617	-0.89287
μ [Debye]			4.63490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48737311	Eh
Final Single Point Energy	-2010.508371
CPCM Dielectric	-0.03393475	Eh
Nuclear Repulsion	2537.82619994	Eh
Dispersion correction	-0.020997894	Eh

Report data

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