prochloraz_CONF23_gas

Title:	prochloraz_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210823
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_CONF23_gas
Cl	0.996065	-2.735512	-2.023858
Cl	1.967653	-0.057084	2.540278
Cl	2.969491	2.249393	-2.185259
O	1.045384	-2.373892	0.852465
O	-2.105331	-0.120213	2.411042
N	-1.564927	-0.733916	0.289167
N	-1.806821	1.529025	0.884463
N	-2.268001	3.683257	1.010745
C	-1.998027	-0.564186	-1.097794
C	-1.413655	-2.113300	0.737652
C	-3.396407	-1.108564	-1.375328
C	-0.178883	-2.364259	1.585920
C	-1.853329	0.170272	1.266947
C	-4.489382	-0.439142	-0.555111
C	1.450554	-1.280905	0.191813
C	-0.955564	2.165835	0.004087
C	-2.558583	2.509440	1.472125
C	1.507283	-1.309444	-1.202993
C	1.922633	-0.128591	0.823034
C	-1.260960	3.484925	0.104038
C	1.976744	-0.239919	-1.945304
C	2.392713	0.957465	0.103001
C	2.406670	0.895234	-1.279451
H	-1.973577	0.489603	-1.363562
H	-1.270063	-1.061741	-1.739502
H	-1.366922	-2.746667	-0.148201
H	-2.284305	-2.435748	1.317101
H	-3.423312	-2.190787	-1.221068
H	-3.589237	-0.958221	-2.440908
H	-0.130997	-1.675289	2.428213
H	-0.250187	-3.371434	1.995664
H	-4.399268	-0.659307	0.509448
H	-4.470930	0.645687	-0.674324
H	-5.474506	-0.785069	-0.866936
H	-0.207330	1.642069	-0.563990
H	-3.303507	2.282944	2.218202
H	-0.804568	4.307398	-0.423093
H	2.005441	-0.295505	-3.023975
H	2.740228	1.839684	0.621065

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	1.723030
Cl2	C19	1.719322
Cl3	C23	1.723660
O4	C12	1.427193
O4	C15	1.339867
O5	C13	1.206996
N6	C9	1.462889
N6	C10	1.458329
N6	C13	1.362639
N7	C13	1.412327
N7	C16	1.380300
N7	C17	1.368103
N8	C20	1.369520
N8	C17	1.294278
C9	C11	1.526053
C9	H25	1.090542
C9	H24	1.087061
C10	C12	1.518947
C10	H27	1.094425
C10	H26	1.089988
C11	C14	1.521669
C11	H28	1.093493
C11	H29	1.093274
C12	H31	1.089668
C12	H30	1.089234
C14	H33	1.091516
C14	H32	1.090816
C14	H34	1.089665
C15	C18	1.396251
C15	C19	1.396111
C16	C20	1.357665
C16	H35	1.075591
C17	H36	1.078352
C18	C21	1.383945
C19	C22	1.385258
C20	H37	1.078250
C21	C23	1.384474
C21	H38	1.080483
C22	C23	1.383922
C22	H39	1.080494

Total SCF energy

	Value	Units
Total Energy	-2276.63689862	Eh
Nuclear Repulsion	2566.58423413	Eh
Electronic Energy	-4843.22113275	Eh
One Electron Energy	-8231.41857016	Eh
Two Electron Energy	3388.19743741	Eh
Potential Energy	-4547.50839670	Eh
Kinetic Energy	2270.87149808	Eh
Virial Ratio	2.00253885
Dispersion correction	-0.027912959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.71920	34.54243	-0.17677
y	-4.12909	2.87558	-1.25350
z	-1.04908	-0.06980	-1.11888
μ [Debye]			4.29437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63689862	Eh
Final Single Point Energy	-2276.66481158
Nuclear Repulsion	2566.58423413	Eh
Dispersion correction	-0.027912959	Eh

Report data

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