cinidon-ethyl_CONF9_gas

Title:	cinidon-ethyl_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364350
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_CONF9_gas
Cl	-2.548447	3.774415	-0.246352
Cl	-2.200510	-1.201462	1.322178
O	1.937083	-0.921458	-1.885462
O	3.452029	1.444705	1.705417
O	-4.739108	-1.897541	0.364626
O	-5.065064	-0.259857	-1.122017
N	2.343493	0.481309	-0.086333
C	6.173700	-2.154171	-0.808331
C	6.284812	-1.959699	0.704359
C	4.717425	-2.158938	-1.278440
C	5.703058	-0.615896	1.149275
C	3.975707	-1.066495	-0.600636
C	4.412288	-0.383084	0.455288
C	2.636647	-0.548609	-0.987131
C	3.396561	0.638958	0.819964
C	1.171938	1.263757	-0.106373
C	-0.066005	0.652250	-0.224329
C	1.254684	2.648025	-0.017528
C	-1.238168	1.403528	-0.278849
C	0.100803	3.408316	-0.049565
C	-1.129913	2.792324	-0.193106
C	-2.541791	0.774768	-0.483302
C	-3.032331	-0.321203	0.097480
C	-4.388332	-0.808715	-0.294852
C	-6.026095	-2.452076	0.076727
C	-6.185474	-3.696029	0.916874
H	4.238400	-3.116911	-1.051588
H	4.651547	-2.046490	-2.362911
H	6.392407	0.201933	0.915514
H	5.563760	-0.584225	2.232082
H	6.711894	-1.348382	-1.315870
H	6.659950	-3.084684	-1.104407
H	5.750701	-2.767602	1.212675
H	7.327277	-2.033274	1.017099
H	-0.128814	-0.422040	-0.303742
H	2.211744	3.140174	0.074230
H	0.158737	4.484800	0.026182
H	-3.206846	1.256582	-1.191324
H	-6.801990	-1.717991	0.305877
H	-6.100041	-2.682157	-0.988407
H	-5.424895	-4.438692	0.679254
H	-6.124090	-3.470419	1.980795
H	-7.161210	-4.141506	0.724611

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	1.726145
Cl2	C23	1.722402
O3	C14	1.198084
O4	C15	1.198471
O5	C25	1.430640
O5	C24	1.320416
O6	C24	1.201421
N7	C16	1.408960
N7	C15	1.398277
N7	C14	1.399324
C8	C9	1.529182
C8	C10	1.530282
C8	H31	1.093867
C8	H32	1.090850
C9	H34	1.090850
C9	H33	1.093786
C9	C11	1.530423
C10	H28	1.092274
C10	H27	1.094824
C10	C12	1.484249
C11	H29	1.094847
C11	H30	1.092190
C11	C13	1.483882
C12	C13	1.331401
C12	C14	1.486831
C13	C15	1.486358
C16	C18	1.389582
C16	C17	1.385770
C17	H35	1.079051
C17	C19	1.393326
C18	H36	1.080090
C18	C20	1.382212
C19	C22	1.461702
C19	C21	1.395645
C20	H37	1.080700
C20	C21	1.383731
C22	H38	1.084315
C22	C23	1.333825
C23	C24	1.493429
C25	H39	1.092430
C25	H40	1.092207
C25	C26	1.509526
C26	H41	1.089262
C26	H42	1.089310
C26	H43	1.089714

Total SCF energy

	Value	Units
Total Energy	-2010.46161481	Eh
Nuclear Repulsion	2524.46463011	Eh
Electronic Energy	-4534.92624491	Eh
One Electron Energy	-7775.31898038	Eh
Two Electron Energy	3240.39273546	Eh
Potential Energy	-4015.11710493	Eh
Kinetic Energy	2004.65549012	Eh
Virial Ratio	2.00289632
Dispersion correction	-0.020541489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.41894	-18.95058	1.46835
y	-25.44116	24.26858	-1.17258
z	-0.98365	1.16910	0.18546
μ [Debye]			4.79949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.46161481	Eh
Final Single Point Energy	-2010.48215629
Nuclear Repulsion	2524.46463011	Eh
Dispersion correction	-0.020541489	Eh

Report data

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