azaconazole_CONF16_water

Title:	azaconazole_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465180
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_CONF16_water
Cl	-0.763568	1.370231	-2.367092
Cl	-4.377860	-1.035998	0.715342
O	1.335020	2.313474	-0.475810
O	1.914569	0.997578	1.247283
N	2.146983	-1.231189	-0.441845
N	1.223787	-2.157971	-0.757188
N	2.623730	-2.925097	0.722703
C	1.267170	1.007027	0.003007
C	2.069649	0.117885	-0.959309
C	-0.171735	0.523326	0.168130
C	1.324726	3.151722	0.672059
C	2.133790	2.343996	1.667289
C	-1.128786	0.640217	-0.839306
C	-0.563726	-0.101381	1.347969
C	-2.422372	0.168892	-0.679479
C	-1.847891	-0.584936	1.533942
C	2.992225	-1.680691	0.458092
C	-2.768788	-0.442392	0.512588
C	1.532688	-3.187888	-0.038203
H	3.082609	0.506482	-1.053988
H	1.626065	0.067909	-1.950060
H	0.302601	3.327716	1.020820
H	1.779537	4.105655	0.412838
H	3.200071	2.573837	1.613975
H	1.793344	2.470095	2.694748
H	0.148269	-0.221734	2.151266
H	-3.146051	0.277999	-1.475350
H	-2.117670	-1.064356	2.464401
H	3.833146	-1.156433	0.880933
H	1.011209	-4.129718	-0.037583
H	3.091864	-3.557016	1.362875

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	1.732176
Cl2	C18	1.727018
O3	C11	1.421397
O3	C8	1.393080
O4	C12	1.427342
O4	C8	1.402654
N5	C9	1.446980
N5	C17	1.313915
N5	N6	1.345607
N6	C19	1.293479
N7	C17	1.324520
N7	H31	1.014047
N7	C19	1.355880
C8	C10	1.526984
C8	C9	1.536424
C9	H20	1.089064
C9	H21	1.086670
C10	C14	1.391379
C10	C13	1.394467
C11	H23	1.088135
C11	C12	1.515747
C11	H22	1.094234
C12	H24	1.092073
C12	H25	1.089714
C13	C15	1.386022
C14	C16	1.384735
C14	H26	1.080142
C15	H27	1.081215
C15	C18	1.383725
C16	H28	1.080915
C16	C18	1.382582
C17	H29	1.077399
C19	H30	1.076561

Solvation input


CPCM Dielectric	-0.11581297Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1699.53086374	Eh
Nuclear Repulsion	1777.38613217	Eh
Electronic Energy	-3476.91699591	Eh
One Electron Energy	-5845.14581112	Eh
Two Electron Energy	2368.22881520	Eh
Potential Energy	-3394.46091131	Eh
Kinetic Energy	1694.93004758	Eh
Virial Ratio	2.00271446

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.75761	-14.84959	5.90803
y	2.47954	-5.67954	-3.20000
z	9.76890	-7.42573	2.34316
μ [Debye]			18.08703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53086374	Eh
Dispersion correction	-0.01752634	Eh
Final Single Point Energy	-1699.54839008	Eh
CPCM Dielectric	-0.11581297	Eh
Nuclear Repulsion	1777.38613217	Eh

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