prochloraz_CONF287_gas

Title:	prochloraz_CONF287_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434980
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF287_gas
Cl	2.287420	-3.332102	0.827505
Cl	0.497312	1.585990	-0.326779
Cl	5.772421	0.672789	0.035430
O	0.262621	-1.265127	0.336134
O	-2.421669	-0.080956	-2.508360
N	-2.499290	-0.658509	-0.322407
N	-3.207217	1.471393	-1.055199
N	-4.272936	3.360039	-1.470361
C	-3.207576	-0.600350	0.949224
C	-1.812563	-1.900916	-0.638998
C	-2.306954	-0.448365	2.168001
C	-0.327877	-1.732375	-0.874208
C	-2.681365	0.192606	-1.360446
C	-3.130652	-0.298658	3.438354
C	1.528618	-0.827616	0.238820
C	-2.972340	2.302868	0.021525
C	-3.984628	2.183480	-1.926916
C	2.605763	-1.683043	0.457346
C	1.807527	0.504888	-0.056734
C	-3.636787	3.452486	-0.262641
C	3.914329	-1.233954	0.403550
C	3.106559	0.979665	-0.119644
C	4.149819	0.098478	0.109458
H	-3.934634	0.209722	0.919391
H	-3.796320	-1.519230	1.048914
H	-2.247040	-2.367270	-1.526200
H	-1.967908	-2.588662	0.192934
H	-1.648603	0.413153	2.037590
H	-1.643668	-1.310982	2.253504
H	0.099528	-2.701171	-1.153869
H	-0.142337	-1.033699	-1.693291
H	-3.758821	0.593066	3.404631
H	-3.787562	-1.156256	3.593765
H	-2.490111	-0.216533	4.315350
H	-2.342545	2.028254	0.848269
H	-4.305716	1.769132	-2.869128
H	-3.687960	4.347787	0.336094
H	4.733255	-1.915361	0.582933
H	3.297733	2.018291	-0.347335

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	C18	1.719813
Cl2	C19	1.719991
Cl3	C23	1.722832
O4	C12	1.425460
O4	C15	1.342995
O5	C13	1.208298
N6	C13	1.354649
N6	C9	1.456742
N6	C10	1.454441
N7	C17	1.367964
N7	C16	1.380526
N7	C13	1.415977
N8	C20	1.368145
N8	C17	1.294548
C9	H24	1.088908
C9	H25	1.095855
C9	C11	1.523035
C10	H26	1.092421
C10	C12	1.512621
C10	H27	1.090522
C11	C14	1.521410
C11	H28	1.092083
C11	H29	1.091498
C12	H30	1.095195
C12	H31	1.092461
C14	H34	1.089109
C14	H33	1.091402
C14	H32	1.091286
C15	C19	1.393093
C15	C18	1.392749
C16	C20	1.357889
C16	H35	1.074970
C17	H36	1.078214
C18	C21	1.384529
C19	C22	1.384505
C20	H37	1.078270
C21	C23	1.384673
C21	H38	1.080340
C22	H39	1.080340
C22	C23	1.384691

Total SCF energy

	Value	Units
Total Energy	-2276.64207364	Eh
Nuclear Repulsion	2433.70508858	Eh
Electronic Energy	-4710.34716222	Eh
One Electron Energy	-7966.00541058	Eh
Two Electron Energy	3255.65824836	Eh
Potential Energy	-4547.52020486	Eh
Kinetic Energy	2270.87813122	Eh
Virial Ratio	2.00253820
Dispersion correction	-0.023312324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.00725	38.41996	0.41271
y	-1.98738	0.62548	-1.36189
z	10.81867	-9.56320	1.25548
μ [Debye]			4.82360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64207364	Eh
Final Single Point Energy	-2276.66538596
Nuclear Repulsion	2433.70508858	Eh
Dispersion correction	-0.023312324	Eh

Report data

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