oxpoconazole_CONF39_gas

Title:	oxpoconazole_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212275
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF39_gas
Cl	-4.791899	-0.587275	1.980750
O	2.617343	1.545739	0.734922
O	2.722447	-2.703640	-0.392104
N	2.416990	-0.451185	-0.301124
N	0.627621	-1.907137	-0.755624
N	-1.218853	-1.999865	-1.960036
C	1.616342	0.702191	0.221172
C	3.862224	-0.150437	-0.206718
C	3.769094	1.364074	-0.040466
C	0.846830	1.426342	-0.890566
C	0.709645	0.312754	1.378426
C	4.519058	-0.764843	1.030870
C	4.610352	-0.523695	-1.477505
C	0.359813	2.829036	-0.503312
C	2.012429	-1.731631	-0.453555
C	-1.072748	3.104997	-0.979646
C	-2.065717	2.218189	-0.280942
C	-0.214653	-2.783578	-0.115007
C	-0.028189	-1.491039	-1.877135
C	-2.447169	2.489447	1.031222
C	-2.564483	1.066643	-0.879593
C	-1.352431	-2.800146	-0.858853
C	-3.287151	1.639428	1.730004
C	-3.399678	0.197230	-0.193603
C	-3.754848	0.489695	1.110907
H	4.623402	1.780929	0.493471
H	3.695783	1.868252	-1.015314
H	-0.009485	0.809871	-1.157055
H	1.467323	1.486218	-1.789234
H	-0.160186	-0.249993	1.046975
H	0.338277	1.208052	1.874803
H	1.256529	-0.273568	2.117108
H	4.004596	-0.460656	1.942701
H	5.551807	-0.418805	1.102623
H	4.533383	-1.849814	0.986217
H	5.617569	-0.104706	-1.446520
H	4.705640	-1.600806	-1.593165
H	4.108714	-0.123419	-2.359780
H	0.398906	2.976466	0.577668
H	1.030347	3.582839	-0.920359
H	-1.138776	2.962626	-2.061567
H	-1.315119	4.154097	-0.792937
H	0.065937	-3.285054	0.794589
H	0.438082	-0.846486	-2.605485
H	-2.079680	3.383732	1.521623
H	-2.295357	0.821557	-1.899619
H	-2.261093	-3.345791	-0.661867
H	-3.575924	1.865975	2.747127
H	-3.759052	-0.700141	-0.676739

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	C25	1.729730
O2	C7	1.406242
O2	C9	1.400271
O3	C15	1.205281
N4	C7	1.498034
N4	C8	1.479210
N4	C15	1.351461
N5	C15	1.428195
N5	C18	1.374032
N5	C19	1.364189
N6	C22	1.367807
N6	C19	1.297481
C7	C10	1.533788
C7	C11	1.520854
C8	C12	1.529886
C8	C9	1.526452
C8	C13	1.521156
C9	H27	1.099954
C9	H26	1.090275
C10	C14	1.534504
C10	H29	1.093710
C10	H28	1.088268
C11	H32	1.090187
C11	H31	1.088973
C11	H30	1.087727
C12	H34	1.091541
C12	H33	1.090246
C12	H35	1.085984
C13	H36	1.091329
C13	H38	1.090995
C13	H37	1.087486
C14	C16	1.534692
C14	H39	1.091688
C14	H40	1.091679
C16	C17	1.503530
C16	H41	1.093244
C16	H42	1.092801
C17	C20	1.393148
C17	C21	1.390399
C18	C22	1.359456
C18	H43	1.075906
C19	H44	1.078587
C20	C23	1.384340
C20	H45	1.084107
C21	C24	1.387088
C21	H46	1.083028
C22	H47	1.078053
C23	C25	1.387050
C23	H48	1.081320
C24	C25	1.383267
C24	H49	1.080669

Total SCF energy

	Value	Units
Total Energy	-1513.49035042	Eh
Nuclear Repulsion	2513.72638529	Eh
Electronic Energy	-4027.21673572	Eh
One Electron Energy	-7064.49712032	Eh
Two Electron Energy	3037.28038461	Eh
Potential Energy	-3021.68683837	Eh
Kinetic Energy	1508.19648794	Eh
Virial Ratio	2.00351006
Dispersion correction	-0.032881194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.67043	-29.36540	1.30503
y	13.27663	-11.76840	1.50823
z	-6.36224	6.47675	0.11451
μ [Debye]			5.07786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49035042	Eh
Nuclear Repulsion	2513.72638529	Eh
Dispersion correction	-0.032881194	Eh

Report data

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