cinidon-ethyl_CONF13_gas

Title:	cinidon-ethyl_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364360
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_CONF13_gas
Cl	-2.798344	3.214369	0.819581
Cl	-1.874229	-1.120451	-1.944674
O	3.463838	1.878567	-1.208730
O	2.024462	-1.367190	1.652033
O	-4.957955	-0.961498	0.393129
O	-4.503069	-2.184202	-1.428076
N	2.380842	0.447030	0.255777
C	6.542539	-1.445107	-0.851422
C	6.390897	-1.993526	0.567954
C	5.865161	-0.082505	-1.011360
C	4.923090	-2.215397	0.939847
C	4.533611	-0.112410	-0.355840
C	4.117342	-1.052802	0.490038
C	3.448024	0.888488	-0.533608
C	2.725132	-0.741689	0.908088
C	1.140981	1.105754	0.375589
C	-0.038913	0.394205	0.225715
C	1.099597	2.467654	0.646448
C	-1.277531	1.017813	0.360750
C	-0.119741	3.106617	0.769831
C	-1.293420	2.385002	0.642503
C	-2.533234	0.272603	0.268081
C	-2.877143	-0.652594	-0.630369
C	-4.193851	-1.358112	-0.618153
C	-6.256247	-1.552597	0.519418
C	-7.266926	-0.931085	-0.420643
H	5.763995	0.187328	-2.065006
H	6.473022	0.709001	-0.560645
H	4.805928	-2.365347	2.015488
H	4.536533	-3.126186	0.470985
H	7.598696	-1.365558	-1.112460
H	6.100037	-2.150973	-1.560164
H	6.942577	-2.929078	0.669547
H	6.838985	-1.290916	1.276530
H	-0.004173	-0.665285	0.022713
H	2.011409	3.034631	0.765037
H	-0.158471	4.167017	0.974637
H	-3.282814	0.515928	1.010823
H	-6.192419	-2.631115	0.366836
H	-6.534445	-1.373226	1.557237
H	-7.322515	0.148845	-0.284835
H	-7.033367	-1.142317	-1.462358
H	-8.254190	-1.344042	-0.210677

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	1.727427
Cl2	C23	1.718175
O3	C14	1.198456
O4	C15	1.198184
O5	C25	1.432100
O5	C24	1.328100
O6	C24	1.197504
N7	C15	1.398963
N7	C16	1.409087
N7	C14	1.398889
C8	C9	1.529179
C8	H31	1.090842
C8	H32	1.093787
C8	C10	1.530067
C9	H33	1.090839
C9	C11	1.530356
C9	H34	1.093857
C10	C12	1.484462
C10	H27	1.092343
C10	H28	1.095044
C11	C13	1.484313
C11	H29	1.092344
C11	H30	1.094895
C12	C13	1.331588
C12	C14	1.487245
C13	C15	1.486542
C16	C18	1.389190
C16	C17	1.385970
C17	H35	1.079322
C17	C19	1.393304
C18	H36	1.080244
C18	C20	1.382130
C19	C21	1.396010
C19	C22	1.463118
C20	C21	1.383641
C20	H37	1.080691
C22	C23	1.334719
C22	H38	1.082933
C23	C24	1.493862
C25	H39	1.091126
C25	H40	1.089328
C25	C26	1.513758
C26	H43	1.090555
C26	H42	1.088273
C26	H41	1.089854

Total SCF energy

	Value	Units
Total Energy	-2010.46027218	Eh
Nuclear Repulsion	2531.29832123	Eh
Electronic Energy	-4541.75859341	Eh
One Electron Energy	-7788.92801669	Eh
Two Electron Energy	3247.16942328	Eh
Potential Energy	-4015.10137645	Eh
Kinetic Energy	2004.64110427	Eh
Virial Ratio	2.00290285
Dispersion correction	-0.020851487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.89575	-16.72217	1.17358
y	-14.44743	14.34116	-0.10627
z	3.81314	-2.96418	0.84897
μ [Debye]			3.69159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.46027218	Eh
Final Single Point Energy	-2010.48112367
Nuclear Repulsion	2531.29832123	Eh
Dispersion correction	-0.020851487	Eh

Report data

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