oxpoconazole_CONF82_gas

Title:	oxpoconazole_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212227
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF82_gas
Cl	-5.335031	-0.628496	-0.458993
O	3.301722	1.227543	1.180477
O	2.320884	-2.178774	-1.463542
N	2.349445	-0.272755	-0.229760
N	0.608350	-1.865025	-0.019598
N	-0.826620	-3.308784	0.832341
C	2.181404	0.376329	1.105669
C	3.587298	0.207533	-0.884512
C	3.787499	1.501501	-0.104787
C	0.897173	1.200712	1.258536
C	2.300424	-0.613565	2.259042
C	4.782843	-0.720641	-0.652393
C	3.388359	0.495363	-2.365873
C	0.659638	2.287450	0.219573
C	1.829782	-1.458641	-0.630259
C	-0.656882	3.044798	0.435222
C	-1.870561	2.186263	0.224170
C	-0.636722	-1.283629	-0.112949
C	0.415849	-3.101082	0.529358
C	-2.554682	1.619587	1.293673
C	-2.307106	1.886753	-1.064281
C	-1.497644	-2.190345	0.423149
C	-3.625609	0.762689	1.093289
C	-3.375311	1.032807	-1.285366
C	-4.025577	0.467882	-0.199123
H	4.840531	1.776791	-0.027401
H	3.256133	2.334212	-0.582070
H	0.955244	1.667871	2.247033
H	0.043451	0.524384	1.303434
H	1.408756	-1.226612	2.369035
H	2.436320	-0.061366	3.188790
H	3.163326	-1.266576	2.128423
H	5.677978	-0.269202	-1.083412
H	4.643934	-1.691414	-1.118569
H	4.970368	-0.867435	0.411955
H	4.252826	1.040443	-2.749389
H	3.284867	-0.414356	-2.951537
H	2.505679	1.115771	-2.527952
H	1.468811	3.018816	0.259882
H	0.670692	1.860453	-0.788683
H	-0.686806	3.895330	-0.250327
H	-0.669287	3.466460	1.443803
H	-0.802792	-0.326377	-0.574929
H	1.234196	-3.785394	0.691584
H	-2.242115	1.840340	2.307111
H	-1.800591	2.324076	-1.917142
H	-2.567612	-2.100745	0.520562
H	-4.139172	0.321176	1.936155
H	-3.697254	0.804060	-2.291942

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	1.727497
O2	C7	1.408997
O2	C9	1.401048
O3	C15	1.205874
N4	C7	1.494295
N4	C8	1.480425
N4	C15	1.355277
N5	C15	1.424763
N5	C18	1.377294
N5	C19	1.366106
N6	C22	1.366974
N6	C19	1.295634
C7	C10	1.533696
C7	C11	1.524574
C8	C12	1.531246
C8	C9	1.523944
C8	C13	1.522121
C9	H27	1.097067
C9	H26	1.091169
C10	C14	1.522126
C10	H28	1.094868
C10	H29	1.090081
C11	H32	1.089993
C11	H31	1.089873
C11	H30	1.087657
C12	H33	1.091257
C12	H35	1.090665
C12	H34	1.085825
C13	H36	1.091558
C13	H38	1.091009
C13	H37	1.086877
C14	C16	1.534049
C14	H40	1.095002
C14	H39	1.091459
C16	C17	1.501547
C16	H42	1.093247
C16	H41	1.092830
C17	C21	1.392977
C17	C20	1.390316
C18	C22	1.360412
C18	H43	1.075796
C19	H44	1.079024
C20	C23	1.386114
C20	H45	1.083276
C21	C24	1.385339
C21	H46	1.084058
C22	H47	1.078123
C23	C25	1.384635
C23	H48	1.081251
C24	C25	1.386330
C24	H49	1.081281

Total SCF energy

	Value	Units
Total Energy	-1513.49087504	Eh
Nuclear Repulsion	2511.20761533	Eh
Electronic Energy	-4024.69849037	Eh
One Electron Energy	-7059.08077499	Eh
Two Electron Energy	3034.38228462	Eh
Potential Energy	-3021.68512031	Eh
Kinetic Energy	1508.19424527	Eh
Virial Ratio	2.00351190
Dispersion correction	-0.032824893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.80740	-32.68003	1.12737
y	14.33764	-12.17960	2.15804
z	1.97914	-1.87670	0.10244
μ [Debye]			6.19418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49087504	Eh
Final Single Point Energy	-1513.52369993
Nuclear Repulsion	2511.20761533	Eh
Dispersion correction	-0.032824893	Eh

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