prochloraz_CONF792_gas

Title:	prochloraz_CONF792_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210762
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF792_gas
Cl	2.119976	-2.496122	-1.803556
Cl	0.848685	1.329394	1.732857
Cl	5.996849	0.325994	0.608750
O	0.319123	-0.795094	-0.241152
O	-3.025121	-0.722133	-1.950739
N	-2.409544	-0.582208	0.241071
N	-3.175146	1.296731	-0.926542
N	-4.221061	3.157528	-1.477028
C	-2.795408	-0.076352	1.551625
C	-1.743205	-1.867422	0.212756
C	-4.018851	-0.777643	2.136099
C	-0.287253	-1.750925	0.618615
C	-2.873363	-0.087238	-0.938530
C	-5.276499	-0.606093	1.297799
C	1.622318	-0.556910	-0.020896
C	-2.422883	2.332713	-0.416085
C	-4.234528	1.865387	-1.572408
C	2.606535	-1.272245	-0.700288
C	2.038631	0.427511	0.871419
C	-3.090205	3.462573	-0.769576
C	3.953219	-1.006435	-0.520404
C	3.378136	0.713276	1.072107
C	4.325040	-0.014415	0.371410
H	-1.944338	-0.184007	2.227514
H	-2.994127	0.991227	1.494609
H	-1.813437	-2.281809	-0.790518
H	-2.235928	-2.577711	0.883062
H	-4.180567	-0.362635	3.134392
H	-3.814626	-1.840962	2.288400
H	-0.183530	-1.440396	1.664009
H	0.192819	-2.730010	0.516157
H	-5.497794	0.448036	1.122044
H	-5.191530	-1.096202	0.327412
H	-6.139742	-1.042386	1.799633
H	-1.486352	2.169475	0.089322
H	-4.978696	1.269889	-2.077479
H	-2.811191	4.483548	-0.563556
H	4.697343	-1.568840	-1.065510
H	3.674522	1.487894	1.764367

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	1.718085
Cl2	C19	1.723786
Cl3	C23	1.722543
O4	C12	1.421444
O4	C15	1.342967
O5	C13	1.204446
N6	C9	1.456823
N6	C10	1.447959
N6	C13	1.360728
N7	C13	1.416540
N7	C16	1.378305
N7	C17	1.364845
N8	C20	1.368348
N8	C17	1.295726
C9	C11	1.526510
C9	H24	1.092124
C9	H25	1.087412
C10	C12	1.515945
C10	H27	1.093891
C10	H26	1.087754
C11	C14	1.521136
C11	H29	1.093412
C11	H28	1.093148
C12	H30	1.095461
C12	H31	1.095251
C14	H32	1.091352
C14	H33	1.090448
C14	H34	1.089668
C15	C18	1.393543
C15	C19	1.392346
C16	C20	1.358992
C16	H35	1.076649
C17	H36	1.078657
C18	C21	1.384403
C19	C22	1.384273
C20	H37	1.078278
C21	C23	1.384806
C21	H38	1.080352
C22	C23	1.384607
C22	H39	1.080325

Total SCF energy

	Value	Units
Total Energy	-2276.63817774	Eh
Nuclear Repulsion	2409.94991703	Eh
Electronic Energy	-4686.58809477	Eh
One Electron Energy	-7918.33037735	Eh
Two Electron Energy	3231.74228257	Eh
Potential Energy	-4547.51801062	Eh
Kinetic Energy	2270.87983287	Eh
Virial Ratio	2.00253573
Dispersion correction	-0.023135451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.58099	45.41244	0.83144
y	-3.03801	1.84932	-1.18869
z	11.10896	-9.10706	2.00190
μ [Debye]			6.28389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63817774	Eh
Final Single Point Energy	-2276.66131319
Nuclear Repulsion	2409.94991703	Eh
Dispersion correction	-0.023135451	Eh

Report data

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