azaconazole_CONF15_gas

Title:	azaconazole_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466196
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_CONF15_gas
Cl	-0.148621	-0.072339	-2.831676
Cl	-4.444496	0.690699	0.215649
O	1.763616	-1.517985	0.983219
O	1.620231	-1.861917	-1.228838
N	2.063513	1.253735	0.577742
N	2.926211	1.287622	1.602583
N	1.294017	2.692285	1.922887
C	1.351249	-0.952804	-0.223743
C	2.223880	0.290898	-0.499893
C	-0.126228	-0.573673	-0.143489
C	2.101203	-2.884697	0.756580
C	1.539813	-3.146084	-0.632425
C	-0.855192	-0.153300	-1.258584
C	-0.786646	-0.593852	1.083306
C	-2.183303	0.232679	-1.152157
C	-2.110999	-0.211085	1.211224
C	1.066075	2.090076	0.758701
C	-2.805767	0.204013	0.085906
C	2.451686	2.169847	2.416905
H	1.956012	0.767252	-1.441078
H	3.275939	0.015421	-0.528228
H	1.648765	-3.505014	1.529648
H	3.185522	-3.008629	0.795589
H	2.130256	-3.841513	-1.225390
H	0.503922	-3.498555	-0.599452
H	-0.255363	-0.931818	1.962101
H	-2.729071	0.542696	-2.032512
H	-2.601630	-0.249039	2.173768
H	0.234544	2.261333	0.093784
H	2.901996	2.461002	3.351433
H	0.713764	3.402572	2.346864

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	1.726388
Cl2	C18	1.714389
O3	C8	1.395075
O3	C11	1.425914
O4	C8	1.381685
O4	C12	1.418189
N5	N6	1.340036
N5	C9	1.453984
N5	C17	1.314190
N6	C19	1.290975
N7	C19	1.362789
N7	H31	1.010424
N7	C17	1.330392
C8	C9	1.544195
C8	C10	1.527455
C9	H21	1.087896
C9	H20	1.088345
C10	C14	1.393408
C10	C13	1.396975
C11	H23	1.092075
C11	H22	1.089554
C11	C12	1.520795
C12	H24	1.088050
C12	H25	1.094711
C13	C15	1.387150
C14	C16	1.384480
C14	H26	1.081094
C15	H27	1.081202
C15	C18	1.386031
C16	H28	1.081041
C16	C18	1.386128
C17	H29	1.078373
C19	H30	1.077447

Total SCF energy

	Value	Units
Total Energy	-1699.43440305	Eh
Nuclear Repulsion	1780.05470081	Eh
Electronic Energy	-3479.48910386	Eh
One Electron Energy	-5849.49288878	Eh
Two Electron Energy	2370.00378492	Eh
Potential Energy	-3394.40546884	Eh
Kinetic Energy	1694.97106579	Eh
Virial Ratio	2.00263328

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	16.17064	-14.24936	1.92128
y	-5.89417	8.18386	2.28969
z	9.67019	-7.35371	2.31648
μ [Debye]			9.61191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.43440305	Eh
Dispersion correction	-0.0177824	Eh
Final Single Point Energy	-1699.45218545	Eh
Nuclear Repulsion	1780.05470081	Eh

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