oxpoconazole_CONF60_gas

Title:	oxpoconazole_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212249
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_CONF60_gas
Cl	-5.133190	-0.994951	1.434187
O	3.027177	1.583524	0.639095
O	2.581459	-1.910688	-1.988567
N	2.607764	-0.441211	-0.259076
N	0.646635	-1.620147	-0.857753
N	-1.452177	-1.999428	-1.419597
C	1.977482	0.655988	0.544429
C	4.067677	-0.213419	-0.365785
C	4.222832	0.858084	0.712077
C	0.819403	1.335532	-0.178465
C	1.580041	0.192444	1.951879
C	4.876021	-1.457142	-0.025528
C	4.477071	0.367330	-1.720964
C	0.362551	2.638049	0.474149
C	2.023812	-1.337069	-1.084714
C	-0.994390	3.104162	-0.070215
C	-2.096945	2.140697	0.271908
C	0.010921	-2.067957	0.277288
C	-0.287345	-1.627745	-1.851884
C	-2.582043	1.231890	-0.660804
C	-2.601580	2.077625	1.568979
C	-1.278772	-2.289444	-0.095526
C	-3.522032	0.271864	-0.318919
C	-3.544820	1.130679	1.929944
C	-3.992527	0.224326	0.980432
H	4.373060	0.410839	1.704916
H	5.057800	1.530479	0.514183
H	-0.024498	0.648143	-0.209017
H	1.113052	1.533005	-1.214032
H	2.261617	-0.564441	2.340271
H	0.571697	-0.214084	1.973032
H	1.602799	1.041397	2.633991
H	4.806224	-2.214818	-0.802189
H	4.543828	-1.894863	0.916770
H	5.928848	-1.190497	0.083095
H	3.932072	1.287186	-1.936043
H	5.541297	0.609230	-1.702705
H	4.309092	-0.334181	-2.532602
H	0.270662	2.514826	1.556390
H	1.107662	3.419148	0.315728
H	-0.933417	3.232693	-1.154208
H	-1.219165	4.090534	0.342973
H	0.529384	-2.238852	1.202875
H	-0.044816	-1.335680	-2.861634
H	-2.205884	1.251005	-1.676432
H	-2.248911	2.778167	2.317362
H	-2.091853	-2.642610	0.518637
H	-3.851399	-0.449718	-1.052639
H	-3.925481	1.092020	2.941381

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	1.730214
O2	C7	1.403974
O2	C9	1.400422
O3	C15	1.207046
N4	C7	1.498907
N4	C8	1.481426
N4	C15	1.351014
N5	C15	1.424170
N5	C18	1.375858
N5	C19	1.364065
N6	C22	1.366507
N6	C19	1.296863
C7	C11	1.534193
C7	C10	1.524960
C8	C13	1.530158
C8	C9	1.527736
C8	C12	1.521855
C9	H26	1.099239
C9	H27	1.090160
C10	C14	1.526817
C10	H29	1.094360
C10	H28	1.088855
C11	H30	1.090078
C11	H32	1.089273
C11	H31	1.087414
C12	H35	1.091487
C12	H34	1.090815
C12	H33	1.087266
C13	H37	1.091525
C13	H36	1.090604
C13	H38	1.085860
C14	C16	1.534563
C14	H39	1.093103
C14	H40	1.091056
C16	C17	1.503642
C16	H41	1.093288
C16	H42	1.092784
C17	C21	1.393208
C17	C20	1.389677
C18	C22	1.360645
C18	H43	1.074579
C19	H44	1.078757
C20	C23	1.386403
C20	H45	1.083218
C21	C24	1.384451
C21	H46	1.084072
C22	H47	1.078435
C23	C25	1.382729
C23	H48	1.080513
C24	C25	1.386900
C24	H49	1.081389

Total SCF energy

	Value	Units
Total Energy	-1513.49163363	Eh
Nuclear Repulsion	2503.46873564	Eh
Electronic Energy	-4016.96036927	Eh
One Electron Energy	-7044.11811779	Eh
Two Electron Energy	3027.15774851	Eh
Potential Energy	-3021.69121756	Eh
Kinetic Energy	1508.19958393	Eh
Virial Ratio	2.00350885
Dispersion correction	-0.032193756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.28263	-32.60766	1.67497
y	12.78696	-11.59071	1.19624
z	0.47172	0.58990	1.06162
μ [Debye]			5.88664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49163363	Eh
Final Single Point Energy	-1513.52382739
Nuclear Repulsion	2503.46873564	Eh
Dispersion correction	-0.032193756	Eh

Report data

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