azaconazole_CONF18_water

Title:	azaconazole_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466212
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_CONF18_water
Cl	-0.258582	0.139755	2.828449
Cl	-4.518302	-0.861934	-0.198153
O	1.553080	1.645557	-1.007339
O	1.430791	1.941511	1.226583
N	2.034625	-1.152984	-0.616573
N	2.802441	-1.078411	-1.719008
N	1.360830	-2.701091	-1.884656
C	1.207945	1.021086	0.194393
C	2.147189	-0.177454	0.446969
C	-0.245553	0.574416	0.122826
C	2.312997	2.807929	-0.694368
C	1.732427	3.204504	0.641200
C	-0.960983	0.158873	1.245810
C	-0.896486	0.510112	-1.106427
C	-2.273360	-0.278618	1.155916
C	-2.204102	0.070485	-1.224694
C	1.153689	-2.123828	-0.710604
C	-2.884344	-0.316197	-0.084412
C	2.381604	-2.036258	-2.479040
H	1.922469	-0.677570	1.386714
H	3.182637	0.157210	0.479838
H	2.160528	3.547431	-1.478068
H	3.379232	2.573363	-0.626062
H	2.434964	3.732161	1.283840
H	0.826637	3.807063	0.529143
H	-0.377555	0.811026	-2.004956
H	-2.806795	-0.587179	2.044212
H	-2.678444	0.034604	-2.195279
H	0.420565	-2.408194	0.027137
H	2.777654	-2.287237	-3.448321
H	0.855389	-3.498975	-2.253273

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	1.731612
Cl2	C18	1.726437
O3	C8	1.397584
O3	C11	1.423564
O4	C8	1.400806
O4	C12	1.424363
N5	N6	1.345535
N5	C9	1.447567
N5	C17	1.314317
N6	C19	1.293145
N7	C19	1.355461
N7	H31	1.013888
N7	C17	1.324590
C8	C9	1.543526
C8	C10	1.522266
C9	H21	1.088684
C9	H20	1.087996
C10	C13	1.394851
C10	C14	1.392448
C11	H23	1.093867
C11	H22	1.088254
C11	C12	1.509329
C12	H24	1.088562
C12	H25	1.093659
C13	C15	1.386295
C14	H26	1.080367
C14	C16	1.384601
C15	C18	1.383158
C15	H27	1.081126
C16	H28	1.080890
C16	C18	1.382930
C17	H29	1.078238
C19	H30	1.076732

Solvation input


CPCM Dielectric	-0.11662431Eh
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	-1699.53098669	Eh
Nuclear Repulsion	1773.39098043	Eh
Electronic Energy	-3472.92196712	Eh
One Electron Energy	-5836.15219918	Eh
Two Electron Energy	2363.23023206	Eh
Potential Energy	-3394.45631126	Eh
Kinetic Energy	1694.92532457	Eh
Virial Ratio	2.00271732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	17.98059	-15.05575	2.92484
y	5.62073	-8.98633	-3.36560
z	-9.45898	6.63925	-2.81973
μ [Debye]			13.40971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53098669	Eh
Dispersion correction	-0.01752844	Eh
Final Single Point Energy	-1699.54851513	Eh
CPCM Dielectric	-0.11662431	Eh
Nuclear Repulsion	1773.39098043	Eh

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