oxpoconazole_CONF84_gas

Title:	oxpoconazole_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212225
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_CONF84_gas
Cl	-5.576175	2.656507	-2.336954
O	2.820414	1.374749	0.966660
O	1.733055	-2.002569	-1.653266
N	2.536101	-0.618793	-0.040774
N	1.283464	-2.533073	0.506940
N	1.095998	-4.054193	2.092479
C	2.423736	0.064427	1.283312
C	3.261312	0.242567	-1.003291
C	3.799318	1.293683	-0.031670
C	1.008356	0.146612	1.850501
C	3.384676	-0.512975	2.325571
C	4.397682	-0.494089	-1.697711
C	2.328389	0.909640	-2.014684
C	-0.052156	0.697435	0.909550
C	1.865422	-1.697183	-0.494590
C	-1.434514	0.696134	1.564229
C	-2.497610	1.183440	0.622326
C	-0.039206	-2.900917	0.541373
C	1.919557	-3.283974	1.449978
C	-3.262072	0.290176	-0.119857
C	-2.709757	2.544794	0.426831
C	-0.132034	-3.816858	1.543907
C	-4.209045	0.731213	-1.030942
C	-3.651106	3.006027	-0.478547
C	-4.396896	2.091988	-1.205804
H	4.777530	1.000535	0.374636
H	3.908532	2.273249	-0.498009
H	1.076974	0.791947	2.732016
H	0.702815	-0.829532	2.229971
H	4.362368	-0.742208	1.900883
H	2.996343	-1.418318	2.784738
H	3.523274	0.219690	3.120974
H	4.033349	-1.223664	-2.416898
H	5.033195	-1.007702	-0.974620
H	5.019761	0.221198	-2.238647
H	1.548644	1.484060	-1.514055
H	2.904065	1.600153	-2.633640
H	1.856772	0.187539	-2.674393
H	0.205464	1.714010	0.604982
H	-0.105736	0.112617	-0.012482
H	-1.414526	1.321133	2.461677
H	-1.672582	-0.316720	1.901632
H	-0.766761	-2.480357	-0.131191
H	2.988810	-3.249758	1.585081
H	-3.122841	-0.775815	0.017579
H	-2.131345	3.263707	0.995214
H	-1.015533	-4.324417	1.896066
H	-4.797499	0.022969	-1.597607
H	-3.806761	4.067129	-0.616261

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	1.728838
O2	C7	1.405192
O2	C9	1.400531
O3	C15	1.205534
N4	C7	1.494195
N4	C8	1.481321
N4	C15	1.348586
N5	C15	1.428443
N5	C18	1.373299
N5	C19	1.363007
N6	C22	1.365768
N6	C19	1.297804
C7	C11	1.530720
C7	C10	1.527010
C8	C9	1.529164
C8	C13	1.529133
C8	C12	1.521913
C9	H26	1.099054
C9	H27	1.090390
C10	C14	1.521013
C10	H28	1.094639
C10	H29	1.090967
C11	H30	1.090316
C11	H32	1.090263
C11	H31	1.086868
C12	H35	1.091435
C12	H34	1.091117
C12	H33	1.087312
C13	H37	1.091475
C13	H36	1.090225
C13	H38	1.085849
C14	C16	1.529549
C14	H40	1.093172
C14	H39	1.092041
C16	C17	1.501606
C16	H41	1.093817
C16	H42	1.093796
C17	C21	1.391585
C17	C20	1.390381
C18	C22	1.361117
C18	H43	1.076359
C19	H44	1.078298
C20	C23	1.386127
C20	H45	1.083795
C21	C24	1.385129
C21	H46	1.083723
C22	H47	1.078055
C23	C25	1.384765
C23	H48	1.081202
C24	C25	1.385847
C24	H49	1.081264

Total SCF energy

	Value	Units
Total Energy	-1513.49404148	Eh
Nuclear Repulsion	2420.63501571	Eh
Electronic Energy	-3934.12905719	Eh
One Electron Energy	-6877.79936150	Eh
Two Electron Energy	2943.67030431	Eh
Potential Energy	-3021.69167666	Eh
Kinetic Energy	1508.19763518	Eh
Virial Ratio	2.00351175
Dispersion correction	-0.029746850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.39792	-31.16540	1.23252
y	-1.78885	2.94029	1.15145
z	9.82920	-9.40403	0.42517
μ [Debye]			4.42135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49404148	Eh
Final Single Point Energy	-1513.52378833
Nuclear Repulsion	2420.63501571	Eh
Dispersion correction	-0.029746850	Eh

Report data

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