azaconazole_CONF11_gas

Title:	azaconazole_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210722
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF11_gas
Cl	0.067671	-1.721035	2.099870
Cl	4.139552	-0.554283	-1.128624
O	-2.472919	0.005471	-1.201805
O	-2.346712	-1.517625	0.405278
N	-1.399445	1.973342	0.825352
N	-1.776791	2.850036	-0.109050
N	0.138044	3.509069	0.857760
C	-1.800606	-0.310313	-0.020561
C	-2.113602	0.747816	1.043952
C	-0.296111	-0.413460	-0.276546
C	-2.803175	-1.210455	-1.844384
C	-2.571393	-2.276950	-0.760693
C	0.593707	-1.024941	0.604172
C	0.242922	0.183106	-1.412873
C	1.955466	-1.075761	0.346641
C	1.598085	0.151678	-1.689173
C	-0.248436	2.377697	1.385439
C	2.448129	-0.489814	-0.805676
C	-0.829489	3.753641	-0.052072
H	-1.832953	0.360978	2.022673
H	-3.184198	0.949674	1.046905
H	-2.172090	-1.381939	-2.721264
H	-3.841552	-1.154225	-2.174454
H	-3.432984	-2.922770	-0.593803
H	-1.706565	-2.906524	-0.995026
H	-0.418353	0.699691	-2.094395
H	2.622041	-1.563159	1.043724
H	1.987029	0.627362	-2.578128
H	0.255540	1.822119	2.162358
H	-0.840424	4.627833	-0.684286

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	1.731581
Cl2	C18	1.723184
O3	C11	1.414374
O3	C8	1.395372
O4	C12	1.409448
O4	C8	1.391824
N5	C9	1.435173
N5	C17	1.342394
N5	N6	1.335698
N6	C19	1.310393
N7	C19	1.350455
N7	C17	1.306834
C8	C9	1.533229
C8	C10	1.529599
C9	H21	1.089464
C9	H20	1.089175
C10	C13	1.393323
C10	C14	1.392008
C11	C12	1.538025
C11	H22	1.093889
C11	H23	1.091025
C12	H25	1.095081
C12	H24	1.089621
C13	C15	1.386828
C14	C16	1.383400
C14	H26	1.081026
C15	C18	1.383432
C15	H27	1.080650
C16	C18	1.383710
C16	H28	1.080645
C17	H29	1.079936
C19	H30	1.078900

Total SCF energy

	Value	Units
Total Energy	-1699.05878192	Eh
Nuclear Repulsion	1769.62125671	Eh
Electronic Energy	-3468.68003862	Eh
One Electron Energy	-5848.94302090	Eh
Two Electron Energy	2380.26298228	Eh
Potential Energy	-3393.65175699	Eh
Kinetic Energy	1694.59297508	Eh
Virial Ratio	2.00263533
Dispersion correction	-0.017724569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.77775	16.13652	-0.64123
y	1.88012	-3.17384	-1.29372
z	-6.43384	5.98562	-0.44822
μ [Debye]			3.84290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.05878192	Eh
Nuclear Repulsion	1769.62125671	Eh
Dispersion correction	-0.017724569	Eh

Report data

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