prochloraz_CONF409_gas

Title:	prochloraz_CONF409_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434974
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_CONF409_gas
Cl	1.506664	1.400107	0.688651
Cl	1.195789	-3.552088	-1.339636
Cl	5.957087	-1.538500	0.109410
O	0.156265	-0.987132	-0.407653
O	-2.234933	2.084952	-1.728582
N	-2.561811	0.132453	-0.624201
N	-3.657851	2.107935	0.036575
N	-4.448573	3.779908	1.240032
C	-2.784499	-0.552020	0.652614
C	-1.832513	-0.574432	-1.664569
C	-2.126962	0.083913	1.871053
C	-0.327742	-0.419787	-1.625992
C	-2.760083	1.454581	-0.841942
C	-2.263479	-0.825564	3.084079
C	1.492376	-1.093494	-0.310899
C	-4.869125	1.689263	0.542861
C	-3.474263	3.386803	0.482991
C	2.273574	-0.059183	0.199339
C	2.140272	-2.263459	-0.701634
C	-5.331222	2.735569	1.276146
C	3.645788	-0.185310	0.336740
C	3.510111	-2.416466	-0.573784
C	4.250684	-1.367261	-0.055870
H	-3.851411	-0.693096	0.838387
H	-2.373826	-1.553408	0.529278
H	-2.172966	-0.226515	-2.640424
H	-2.091532	-1.632335	-1.597613
H	-2.580176	1.049824	2.098623
H	-1.073846	0.265587	1.655365
H	0.096412	-0.951345	-2.484977
H	-0.043630	0.631857	-1.699373
H	-3.310388	-1.025691	3.319305
H	-1.769013	-1.784796	2.923312
H	-1.815016	-0.369078	3.965325
H	-5.306466	0.736624	0.303878
H	-2.597639	3.958151	0.222004
H	-6.260206	2.799379	1.819785
H	4.230386	0.628720	0.740182
H	3.988219	-3.336294	-0.877869

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	1.719623
Cl2	C19	1.720366
Cl3	C23	1.722919
O4	C15	1.343825
O4	C12	1.428458
O5	C13	1.208007
N6	C9	1.465725
N6	C13	1.354528
N6	C10	1.453935
N7	C17	1.366929
N7	C13	1.415857
N7	C16	1.377968
N8	C17	1.294960
N8	C20	1.367851
C9	H24	1.092115
C9	C11	1.523601
C9	H25	1.089331
C10	H27	1.091207
C10	C12	1.513188
C10	H26	1.090526
C11	H28	1.090951
C11	C14	1.522241
C11	H29	1.090220
C12	H30	1.095589
C12	H31	1.091815
C14	H32	1.091513
C14	H34	1.089079
C14	H33	1.091086
C15	C19	1.393291
C15	C18	1.392987
C16	C20	1.358675
C16	H35	1.075128
C17	H36	1.078435
C18	C21	1.384832
C19	C22	1.384274
C20	H37	1.078252
C21	H38	1.080354
C21	C23	1.384576
C22	H39	1.080342
C22	C23	1.384743

Total SCF energy

	Value	Units
Total Energy	-2276.64015766	Eh
Nuclear Repulsion	2398.47194100	Eh
Electronic Energy	-4675.11209866	Eh
One Electron Energy	-7895.52803944	Eh
Two Electron Energy	3220.41594078	Eh
Potential Energy	-4547.51035279	Eh
Kinetic Energy	2270.87019513	Eh
Virial Ratio	2.00254086
Dispersion correction	-0.022771183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.84953	37.17403	0.32450
y	4.62841	-6.44508	-1.81667
z	9.33750	-9.46792	-0.13042
μ [Debye]			4.70239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64015766	Eh
Final Single Point Energy	-2276.66292884
Nuclear Repulsion	2398.471941	Eh
Dispersion correction	-0.022771183	Eh

Report data

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