prochloraz_CONF627_gas

Title:	prochloraz_CONF627_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210775
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_CONF627_gas
Cl	0.824821	0.076639	1.752611
Cl	1.441783	-1.786326	-3.230767
Cl	5.711761	-0.072904	-0.466179
O	-0.040615	-1.078901	-0.795375
O	-2.365359	0.531524	2.569340
N	-2.539135	-0.420266	0.513957
N	-2.604703	1.912828	0.777282
N	-2.157470	4.049585	0.464358
C	-2.535905	-1.758317	1.101125
C	-2.291924	-0.303221	-0.913289
C	-3.935898	-2.237924	1.457695
C	-0.848571	-0.004590	-1.262309
C	-2.492568	0.622728	1.375095
C	-3.915176	-3.640788	2.046037
C	1.279245	-0.827232	-0.730678
C	-3.588491	2.402113	-0.052343
C	-1.786534	2.964189	1.069729
C	1.848253	-0.283991	0.419126
C	2.122035	-1.116740	-1.800227
C	-3.286674	3.716923	-0.228427
C	3.209552	-0.051138	0.515044
C	3.487090	-0.895764	-1.729523
C	4.016004	-0.358394	-0.568032
H	-2.077589	-2.437633	0.382726
H	-1.895288	-1.765630	1.983142
H	-2.908005	0.467924	-1.372543
H	-2.596045	-1.243031	-1.375130
H	-4.565818	-2.218733	0.563324
H	-4.384588	-1.544140	2.172037
H	-0.754811	0.099523	-2.348749
H	-0.535896	0.941702	-0.809557
H	-4.921207	-3.982692	2.286450
H	-3.481464	-4.361189	1.350231
H	-3.328412	-3.675744	2.964936
H	-4.417172	1.802897	-0.388898
H	-0.930819	2.854137	1.717463
H	-3.829756	4.445714	-0.808603
H	3.629583	0.366223	1.418696
H	4.122868	-1.133217	-2.570074

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	1.719200
Cl2	C19	1.719748
Cl3	C23	1.722635
O4	C12	1.423012
O4	C15	1.345196
O5	C13	1.204459
N6	C9	1.461218
N6	C10	1.453218
N6	C13	1.353353
N7	C13	1.426293
N7	C16	1.376777
N7	C17	1.363923
N8	C20	1.365912
N8	C17	1.296978
C9	C11	1.522217
C9	H25	1.090137
C9	H24	1.089780
C10	C12	1.514683
C10	H27	1.090426
C10	H26	1.088639
C11	C14	1.521382
C11	H28	1.094106
C11	H29	1.092220
C12	H30	1.095437
C12	H31	1.094632
C14	H33	1.091435
C14	H34	1.090820
C14	H32	1.089401
C15	C18	1.393173
C15	C19	1.392137
C16	C20	1.360450
C16	H35	1.076588
C17	H36	1.078851
C18	C21	1.384397
C19	C22	1.384632
C20	H37	1.078276
C21	C23	1.384855
C21	H38	1.080372
C22	C23	1.384766
C22	H39	1.080335

Total SCF energy

	Value	Units
Total Energy	-2276.63914413	Eh
Nuclear Repulsion	2429.47124711	Eh
Electronic Energy	-4706.11039124	Eh
One Electron Energy	-7957.48379938	Eh
Two Electron Energy	3251.37340814	Eh
Potential Energy	-4547.51802179	Eh
Kinetic Energy	2270.87887766	Eh
Virial Ratio	2.00253658
Dispersion correction	-0.022891369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.75018	41.38964	-0.36054
y	-7.47186	6.16414	-1.30772
z	7.56074	-8.79236	-1.23162
μ [Debye]			4.65712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63914413	Eh
Final Single Point Energy	-2276.6620355
Nuclear Repulsion	2429.47124711	Eh
Dispersion correction	-0.022891369	Eh

Report data

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