azaconazole_CONF17_gas

Title:	azaconazole_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465168
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C12H12Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
azaconazole_CONF17_gas
Cl	-0.000828	0.098316	-2.759067
Cl	-4.420934	0.699968	0.143785
O	1.694262	-1.682350	1.028175
O	1.605185	-1.923917	-1.202381
N	2.058774	1.195802	0.595962
N	2.657962	1.201654	1.794649
N	1.189476	2.804653	1.657966
C	1.358614	-1.042471	-0.164455
C	2.321530	0.147682	-0.375534
C	-0.101024	-0.591816	-0.111952
C	2.010037	-3.043426	0.744285
C	1.461148	-3.227401	-0.660265
C	-0.778623	-0.089811	-1.225393
C	-0.810364	-0.666492	1.084864
C	-2.105620	0.306083	-1.152332
C	-2.134153	-0.273359	1.181076
C	1.161907	2.151020	0.499881
C	-2.780537	0.209161	0.054259
C	2.125091	2.189161	2.434165
H	2.211620	0.569741	-1.372020
H	3.351649	-0.174349	-0.238760
H	1.536563	-3.686994	1.485227
H	3.091831	-3.192915	0.788508
H	2.030767	-3.922876	-1.273170
H	0.410597	-3.535558	-0.655700
H	-0.319851	-1.058767	1.964407
H	-2.610729	0.674736	-2.034389
H	-2.662171	-0.356568	2.120721
H	0.536758	2.365078	-0.352347
H	2.382186	2.494475	3.434948
H	0.622005	3.604408	1.902104

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.729888
Cl2	C18	1.714587
O3	C8	1.394443
O3	C11	1.425775
O4	C8	1.383848
O4	C12	1.419051
N5	N6	1.340116
N5	C9	1.453066
N5	C17	1.313790
N6	C19	1.291550
N7	C19	1.362604
N7	H31	1.010562
N7	C17	1.330097
C8	C9	1.545389
C8	C10	1.528525
C9	H21	1.087914
C9	H20	1.087749
C10	C14	1.393237
C10	C13	1.396746
C11	H23	1.092969
C11	H22	1.089657
C11	C12	1.519173
C12	H24	1.088027
C12	H25	1.094824
C13	C15	1.386720
C14	C16	1.384279
C14	H26	1.080777
C15	C18	1.385918
C15	H27	1.081233
C16	H28	1.081046
C16	C18	1.385769
C17	H29	1.078390
C19	H30	1.077442

Total SCF energy

	Value	Units
Total Energy	-1699.43467002	Eh
Nuclear Repulsion	1783.49468359	Eh
Electronic Energy	-3482.92935361	Eh
One Electron Energy	-5856.39208483	Eh
Two Electron Energy	2373.46273122	Eh
Potential Energy	-3394.39615974	Eh
Kinetic Energy	1694.96148972	Eh
Virial Ratio	2.00263910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.65214	-13.75299	1.89914
y	-6.64437	9.03483	2.39046
z	9.09319	-7.12238	1.97081
μ [Debye]			9.23661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.43467002	Eh
Dispersion correction	-0.01785083	Eh
Final Single Point Energy	-1699.45252085	Eh
Nuclear Repulsion	1783.49468359	Eh

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