cinidon-ethyl_CONF11_gas

Title:	cinidon-ethyl_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364361
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_CONF11_gas
Cl	-2.569260	3.680437	-0.635180
Cl	-2.169266	-1.541196	-0.869767
O	1.799367	-1.357717	-1.379222
O	3.593210	1.890628	1.267054
O	-4.760386	-1.928876	0.146498
O	-5.024553	-0.018734	1.274463
N	2.350631	0.480068	-0.083116
C	6.143888	-2.274328	-0.412642
C	6.392842	-1.679568	0.973633
C	4.650039	-2.405536	-0.714822
C	5.822741	-0.265088	1.097597
C	3.951518	-1.164431	-0.296806
C	4.470907	-0.220970	0.486343
C	2.574068	-0.761142	-0.687661
C	3.475822	0.872261	0.646444
C	1.171941	1.240540	-0.213670
C	-0.052625	0.675463	0.100789
C	1.238515	2.555627	-0.653516
C	-1.234801	1.402634	-0.025746
C	0.080114	3.300956	-0.765653
C	-1.141148	2.728226	-0.455811
C	-2.530682	0.839327	0.346126
C	-3.011343	-0.375340	0.073025
C	-4.371179	-0.741331	0.570914
C	-6.051899	-2.380606	0.565380
C	-6.272059	-3.751208	-0.027393
H	4.220188	-3.260277	-0.182899
H	4.476021	-2.600195	-1.775128
H	6.470827	0.461366	0.596836
H	5.777115	0.052227	2.141670
H	6.608692	-1.635509	-1.168975
H	6.624544	-3.250169	-0.494474
H	5.929819	-2.320449	1.729273
H	7.461572	-1.667151	1.191402
H	-0.091964	-0.337402	0.472942
H	2.189231	3.002798	-0.906549
H	0.123529	4.326819	-1.102562
H	-3.199806	1.485599	0.902857
H	-6.095267	-2.410108	1.656539
H	-6.815642	-1.676011	0.228546
H	-5.519936	-4.460501	0.316223
H	-7.249399	-4.125618	0.276183
H	-6.246494	-3.725061	-1.116125

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	1.725799
Cl2	C23	1.719643
O3	C14	1.197631
O4	C15	1.198336
O5	C24	1.319801
O5	C25	1.430919
O6	C24	1.201676
N7	C16	1.408784
N7	C14	1.398571
N7	C15	1.397186
C8	C9	1.528881
C8	C10	1.529743
C8	H31	1.093697
C8	H32	1.090868
C9	H34	1.090762
C9	H33	1.093668
C9	C11	1.530077
C10	C12	1.484254
C10	H28	1.091981
C10	H27	1.094667
C11	H29	1.094766
C11	H30	1.092181
C11	C13	1.484262
C12	C13	1.331618
C12	C14	1.487541
C13	C15	1.486937
C16	C18	1.388290
C16	C17	1.384832
C17	H35	1.079787
C17	C19	1.393675
C18	H36	1.080670
C18	C20	1.382021
C19	C21	1.396754
C19	C22	1.461134
C20	C21	1.384017
C20	H37	1.080642
C22	C23	1.334554
C22	H38	1.084133
C23	C24	1.493652
C25	H39	1.092419
C25	H40	1.092344
C25	C26	1.509437
C26	H42	1.089741
C26	H43	1.089346
C26	H41	1.089430

Total SCF energy

	Value	Units
Total Energy	-2010.46106756	Eh
Nuclear Repulsion	2528.78427770	Eh
Electronic Energy	-4539.24534527	Eh
One Electron Energy	-7784.08964211	Eh
Two Electron Energy	3244.84429685	Eh
Potential Energy	-4015.12373399	Eh
Kinetic Energy	2004.66266643	Eh
Virial Ratio	2.00289246
Dispersion correction	-0.020773840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.29159	-18.86789	1.42370
y	-23.95582	22.78218	-1.17363
z	5.42835	-5.49721	-0.06886
μ [Debye]			4.69310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.46106756	Eh
Final Single Point Energy	-2010.4818414
Nuclear Repulsion	2528.7842777	Eh
Dispersion correction	-0.020773840	Eh

Report data

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