azaconazole_CONF14_water

Title:	azaconazole_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438758
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_CONF14_water
Cl	-0.042815	-0.524859	-2.722942
Cl	4.357824	-0.705447	0.269366
O	-2.237194	-1.367217	-0.939742
O	-2.228651	-0.777753	1.217572
N	-1.440694	1.964262	0.339923
N	-1.745850	2.223189	1.614279
N	0.098076	3.349182	1.003305
C	-1.681221	-0.459828	-0.026674
C	-2.127578	0.953427	-0.420440
C	-0.154545	-0.560673	0.011044
C	-2.760724	-2.482072	-0.223693
C	-2.396330	-2.188597	1.222986
C	0.640503	-0.591811	-1.132749
C	0.503094	-0.542099	1.238313
C	2.025059	-0.639421	-1.064224
C	1.882863	-0.587446	1.338224
C	-0.334227	2.626673	0.000123
C	2.633797	-0.642584	0.177665
C	-0.801083	3.056757	1.961017
H	-3.202016	1.054339	-0.270807
H	-1.921246	1.129748	-1.474439
H	-2.313090	-3.408519	-0.584912
H	-3.840794	-2.531083	-0.375003
H	-3.182766	-2.443875	1.930502
H	-1.474703	-2.696119	1.524433
H	-0.071732	-0.492187	2.152129
H	2.615222	-0.667983	-1.969438
H	2.357187	-0.576896	2.309237
H	0.102364	2.574031	-0.985084
H	-0.764667	3.483821	2.950869

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	1.732085
Cl2	C18	1.727608
O3	C11	1.424679
O3	C8	1.402196
O4	C8	1.396032
O4	C12	1.420784
N5	N6	1.335720
N5	C9	1.439357
N5	C17	1.333612
N6	C19	1.306770
N7	C17	1.309687
N7	C19	1.345813
C8	C9	1.533485
C8	C10	1.530468
C9	H21	1.088382
C9	H20	1.089491
C10	C14	1.392488
C10	C13	1.393317
C11	C12	1.520457
C11	H22	1.090486
C11	H23	1.091718
C12	H25	1.094461
C12	H24	1.088222
C13	C15	1.387068
C14	H26	1.080729
C14	C16	1.384125
C15	C18	1.383062
C15	H27	1.080981
C16	C18	1.383416
C16	H28	1.080722
C17	H29	1.078896
C19	H30	1.078664

Solvation input


CPCM Dielectric	-0.02904187Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1699.07825835	Eh
Nuclear Repulsion	1768.99564046	Eh
Electronic Energy	-3468.07389880	Eh
One Electron Energy	-5848.17815126	Eh
Two Electron Energy	2380.10425245	Eh
Potential Energy	-3393.67847302	Eh
Kinetic Energy	1694.60021467	Eh
Virial Ratio	2.00264254
Dispersion correction	-0.017606969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.73542	15.84484	-0.89059
y	-2.58739	0.81822	-1.76916
z	8.16981	-8.41870	-0.24889
μ [Debye]			5.07407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.07825835	Eh
Final Single Point Energy	-1699.09586532
CPCM Dielectric	-0.02904187	Eh
Nuclear Repulsion	1768.99564046	Eh
Dispersion correction	-0.017606969	Eh

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