azaconazole_CONF20_octanol

Title:	azaconazole_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465176
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_CONF20_octanol
Cl	-0.667744	0.371814	-2.675600
Cl	-4.453921	0.487059	1.067512
O	1.897056	-1.421799	0.576603
O	1.368917	-1.520884	-1.586969
N	2.279668	1.304459	0.499369
N	1.369465	2.208695	0.898252
N	2.972956	2.023958	2.356124
C	1.275838	-0.716524	-0.458269
C	2.104094	0.549537	-0.723279
C	-0.177266	-0.405409	-0.096745
C	1.869670	-2.813468	0.256744
C	1.219910	-2.855121	-1.124050
C	-1.101445	0.072999	-1.025224
C	-0.624029	-0.585527	1.208692
C	-2.415111	0.346036	-0.677403
C	-1.930022	-0.317871	1.584734
C	3.252497	1.179491	1.374177
C	-2.818278	0.146066	0.631333
C	1.808341	2.641917	2.034900
H	1.639597	1.206165	-1.454968
H	3.089993	0.264472	-1.089118
H	1.295978	-3.366616	1.001886
H	2.893696	-3.190676	0.250642
H	1.725062	-3.522239	-1.820611
H	0.164188	-3.137339	-1.071459
H	0.061427	-0.945396	1.962984
H	-3.111297	0.708912	-1.421084
H	-2.242495	-0.472893	2.608294
H	4.109698	0.529658	1.299988
H	1.332967	3.389269	2.648303
H	3.541503	2.180536	3.181626

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	1.732376
Cl2	C18	1.726805
O3	C11	1.428217
O3	C8	1.397957
O4	C12	1.420101
O4	C8	1.389108
N5	C9	1.447619
N5	C17	1.314269
N5	N6	1.343585
N6	C19	1.293160
N7	C17	1.324948
N7	H31	1.014503
N7	C19	1.356977
C8	C10	1.529380
C8	C9	1.535952
C9	H20	1.087330
C9	H21	1.089540
C10	C13	1.394652
C10	C14	1.391476
C11	H23	1.091308
C11	H22	1.091023
C11	C12	1.526602
C12	H25	1.094057
C12	H24	1.088771
C13	C15	1.386091
C14	H26	1.080885
C14	C16	1.385159
C15	C18	1.383951
C15	H27	1.081395
C16	C18	1.383188
C16	H28	1.081363
C17	H29	1.078230
C19	H30	1.077394

Solvation input


CPCM Dielectric	-0.10308937Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1699.53387781	Eh
Nuclear Repulsion	1770.24650285	Eh
Electronic Energy	-3469.78038066	Eh
One Electron Energy	-5831.00728310	Eh
Two Electron Energy	2361.22690244	Eh
Potential Energy	-3394.44615277	Eh
Kinetic Energy	1694.91227496	Eh
Virial Ratio	2.00272675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.34419	-14.30009	6.04409
y	-7.74142	9.01319	1.27177
z	7.27094	-3.63040	3.64054
μ [Debye]			18.22347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53387781	Eh
Dispersion correction	-0.01723746	Eh
Final Single Point Energy	-1699.55111527	Eh
CPCM Dielectric	-0.10308937	Eh
Nuclear Repulsion	1770.24650285	Eh

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