azaconazole_CONF1_gas

Title:	azaconazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438795
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF1_gas
Cl	0.001543	-1.826459	2.137802
Cl	4.368701	-0.561294	-0.634702
O	-2.214278	-0.104500	-1.390908
O	-2.230196	-1.655249	0.196077
N	-1.470205	1.880871	0.626717
N	-0.371419	2.249065	1.292701
N	-0.882539	3.768165	-0.274554
C	-1.654758	-0.437950	-0.149008
C	-2.093538	0.610707	0.875529
C	-0.133554	-0.517243	-0.257768
C	-2.484617	-1.312153	-2.078362
C	-2.316749	-2.395500	-0.999626
C	0.670135	-1.105569	0.716562
C	0.508631	0.074669	-1.340499
C	2.051455	-1.126702	0.603738
C	1.885796	0.072111	-1.473310
C	-1.756510	2.796336	-0.311822
C	2.650395	-0.537551	-0.495256
C	-0.056077	3.384567	0.721976
H	-1.818015	0.296788	1.879673
H	-3.178734	0.714039	0.831634
H	-1.790819	-1.458275	-2.911092
H	-3.498554	-1.263508	-2.479283
H	-3.166766	-3.073560	-0.927498
H	-1.411739	-2.989581	-1.164945
H	-0.083682	0.565394	-2.099640
H	2.650880	-1.591772	1.373085
H	2.355141	0.544552	-2.324360
H	-2.597437	2.711888	-0.981966
H	0.798352	3.961347	1.038841

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	C13	1.728184
Cl2	C18	1.724118
O3	C8	1.402343
O3	C11	1.415663
O4	C8	1.389975
O4	C12	1.408960
N5	C9	1.436582
N5	C17	1.341977
N5	N6	1.336575
N6	C19	1.309402
N7	C19	1.350281
N7	C17	1.307542
C8	C9	1.530322
C8	C10	1.527147
C9	H20	1.087549
C9	H21	1.090988
C10	C13	1.393328
C10	C14	1.391067
C11	H22	1.093685
C11	H23	1.091408
C11	C12	1.538016
C12	H25	1.095128
C12	H24	1.089723
C13	C15	1.386081
C14	C16	1.383557
C14	H26	1.080713
C15	H27	1.080507
C15	C18	1.383335
C16	H28	1.080635
C16	C18	1.383072
C17	H29	1.078602
C19	H30	1.078484

Total SCF energy

	Value	Units
Total Energy	-1699.06080968	Eh
Nuclear Repulsion	1767.80441834	Eh
Electronic Energy	-3466.86522802	Eh
One Electron Energy	-5845.51158070	Eh
Two Electron Energy	2378.64635268	Eh
Potential Energy	-3393.65523771	Eh
Kinetic Energy	1694.59442803	Eh
Virial Ratio	2.00263566
Dispersion correction	-0.017559021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.98900	16.00727	-0.98174
y	1.98601	-3.16796	-1.18195
z	-9.28812	8.41602	-0.87211
μ [Debye]			4.49071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.06080968	Eh
Final Single Point Energy	-1699.0783687
Nuclear Repulsion	1767.80441834	Eh
Dispersion correction	-0.017559021	Eh

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