oxpoconazole_CONF385_gas

Title:	oxpoconazole_CONF385_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212279
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_CONF385_gas
Cl	-6.049004	1.788539	-1.953530
O	3.106061	1.527702	-0.200147
O	1.240911	-1.190987	2.273100
N	2.320493	-0.511956	0.396193
N	1.621366	-2.743918	0.664719
N	0.651842	-4.637244	0.087843
C	2.608309	0.848101	0.928125
C	2.654916	-0.593245	-1.043907
C	2.640899	0.903495	-1.361426
C	1.383303	1.582037	1.495360
C	3.717594	0.802133	1.969505
C	4.055553	-1.152152	-1.290758
C	1.620316	-1.306008	-1.904726
C	0.114474	1.563792	0.653748
C	1.712279	-1.418420	1.185916
C	-1.073286	2.162348	1.410763
C	-2.337183	2.093618	0.602970
C	2.631460	-3.648472	0.445361
C	0.451899	-3.409862	0.458275
C	-2.715603	3.135658	-0.236542
C	-3.135861	0.954327	0.632203
C	2.005856	-4.804026	0.087231
C	-3.852606	3.051374	-1.024890
C	-4.275808	0.850504	-0.148178
C	-4.627404	1.904261	-0.976349
H	3.309529	1.152951	-2.187126
H	1.629606	1.229463	-1.635450
H	1.702260	2.618909	1.640092
H	1.161923	1.188895	2.486135
H	3.987814	1.814885	2.269013
H	4.607925	0.319914	1.567015
H	3.398395	0.263193	2.859128
H	4.312183	-1.047637	-2.345964
H	4.120459	-2.210722	-1.054374
H	4.808483	-0.617339	-0.712274
H	1.688621	-2.390376	-1.854894
H	0.605095	-1.003651	-1.645115
H	1.786022	-1.026026	-2.946873
H	0.255309	2.125361	-0.272906
H	-0.145400	0.542818	0.361249
H	-0.853351	3.199866	1.676965
H	-1.205218	1.622975	2.352523
H	3.666590	-3.413175	0.616653
H	-0.506756	-2.929809	0.579611
H	-2.115065	4.036798	-0.275790
H	-2.866482	0.130524	1.282983
H	2.460497	-5.750776	-0.156335
H	-4.136143	3.872244	-1.669027
H	-4.888172	-0.039826	-0.109635

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	1.728936
O2	C7	1.408053
O2	C9	1.398063
O3	C15	1.206600
N4	C7	1.488471
N4	C8	1.480653
N4	C15	1.347317
N5	C15	1.427185
N5	C18	1.373545
N5	C19	1.361526
N6	C22	1.364247
N6	C19	1.297561
C7	C10	1.536573
C7	C11	1.522202
C8	C9	1.530113
C8	C12	1.528102
C8	C13	1.522970
C9	H27	1.097296
C9	H26	1.091364
C10	C14	1.522685
C10	H28	1.094433
C10	H29	1.088671
C11	H30	1.090133
C11	H31	1.089597
C11	H32	1.088014
C12	H33	1.090982
C12	H35	1.089758
C12	H34	1.086582
C13	H38	1.091750
C13	H37	1.090638
C13	H36	1.087659
C14	C16	1.530397
C14	H40	1.093379
C14	H39	1.092649
C16	C17	1.501562
C16	H41	1.093471
C16	H42	1.093271
C17	C21	1.391663
C17	C20	1.390622
C18	C22	1.361963
C18	H43	1.075267
C19	H44	1.078978
C20	C23	1.386136
C20	H45	1.083623
C21	C24	1.385371
C21	H46	1.083850
C22	H47	1.078127
C23	C25	1.385112
C23	H48	1.081265
C24	C25	1.385601
C24	H49	1.081278

Total SCF energy

	Value	Units
Total Energy	-1513.49213651	Eh
Nuclear Repulsion	2396.34828735	Eh
Electronic Energy	-3909.84042386	Eh
One Electron Energy	-6829.25182072	Eh
Two Electron Energy	2919.41139686	Eh
Potential Energy	-3021.69460297	Eh
Kinetic Energy	1508.20246645	Eh
Virial Ratio	2.00350727
Dispersion correction	-0.028748383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.95707	-32.33331	1.62376
y	0.77433	0.24890	1.02323
z	3.23173	-3.75804	-0.52631
μ [Debye]			5.05850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49213651	Eh
Final Single Point Energy	-1513.5208849
Nuclear Repulsion	2396.34828735	Eh
Dispersion correction	-0.028748383	Eh

Report data

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