azaconazole_CONF3_gas

Title:	azaconazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466183
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_CONF3_gas
Cl	-0.646004	0.911285	2.188356
Cl	-5.256804	0.327393	-0.410904
O	1.185947	-0.990730	0.840678
O	1.165314	-1.167310	-1.367437
N	2.860060	0.859688	-0.348514
N	3.473785	0.591633	0.809696
N	5.008430	0.692899	-0.729160
C	0.727499	-0.366072	-0.320113
C	1.417180	0.993377	-0.461669
C	-0.780260	-0.176747	-0.320545
C	1.020788	-2.384282	0.615103
C	1.187087	-2.514843	-0.906779
C	-1.469674	0.370802	0.761991
C	-1.522438	-0.536169	-1.441523
C	-2.844461	0.527937	0.741040
C	-2.896822	-0.387762	-1.484665
C	3.819093	0.910136	-1.262763
C	-3.554320	0.140885	-0.385420
C	4.771716	0.490622	0.550806
H	1.071397	1.706168	0.286160
H	1.208573	1.411212	-1.445139
H	0.033694	-2.712380	0.949260
H	1.777842	-2.920295	1.185238
H	2.137745	-2.960673	-1.200461
H	0.378530	-3.093312	-1.357304
H	-1.017970	-0.943221	-2.306998
H	-3.356947	0.948489	1.594702
H	-3.450739	-0.680458	-2.365138
H	3.617365	1.117819	-2.302362
H	5.506759	0.274455	1.310966
H	2.936617	0.386626	1.644692

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	1.733514
Cl2	C18	1.712859
O3	C8	1.395639
O3	C11	1.421319
O4	C12	1.424263
O4	C8	1.389443
N5	N6	1.337895
N5	C9	1.453472
N5	C17	1.325949
N6	C19	1.327348
N6	H31	1.013803
N7	C19	1.317294
N7	C17	1.321532
C8	C10	1.519599
C8	C9	1.530947
C9	H20	1.089443
C9	H21	1.088722
C10	C13	1.395344
C10	C14	1.391619
C11	H22	1.092549
C11	C12	1.536498
C11	H23	1.088804
C12	H24	1.090305
C12	H25	1.091496
C13	C15	1.383897
C14	C16	1.383046
C14	H26	1.081308
C15	H27	1.080854
C15	C18	1.386586
C16	H28	1.080614
C16	C18	1.385681
C17	H29	1.079163
C19	H30	1.079287

Total SCF energy

	Value	Units
Total Energy	-1699.42799388	Eh
Nuclear Repulsion	1747.10250734	Eh
Electronic Energy	-3446.53050122	Eh
One Electron Energy	-5783.17224252	Eh
Two Electron Energy	2336.64174130	Eh
Potential Energy	-3394.38523929	Eh
Kinetic Energy	1694.95724541	Eh
Virial Ratio	2.00263768

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.28844	-14.47855	3.80989
y	-8.59165	8.52645	-0.06520
z	-6.14734	6.19083	0.04350
μ [Debye]			9.68602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.42799388	Eh
Dispersion correction	-0.01690029	Eh
Final Single Point Energy	-1699.44489417	Eh
Nuclear Repulsion	1747.10250734	Eh

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