azaconazole_CONF17_octanol

Title:	azaconazole_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466203
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_CONF17_octanol
Cl	-0.140616	-0.105958	-2.819774
Cl	-4.449539	0.914367	0.133664
O	1.540530	-1.753092	1.025382
O	1.488103	-1.988571	-1.214226
N	1.988809	1.116346	0.626865
N	2.491501	1.001471	1.867032
N	1.284523	2.801365	1.683086
C	1.242828	-1.096121	-0.169951
C	2.209243	0.089738	-0.370717
C	-0.206463	-0.622875	-0.128374
C	2.181509	-2.984633	0.715553
C	1.626926	-3.289323	-0.656007
C	-0.881995	-0.153041	-1.254504
C	-0.891517	-0.590374	1.083719
C	-2.184983	0.316560	-1.182403
C	-2.190515	-0.122296	1.183849
C	1.252059	2.197752	0.504281
C	-2.828749	0.327729	0.042035
C	2.055789	2.041777	2.499408
H	2.081621	0.545697	-1.349955
H	3.241448	-0.247646	-0.283620
H	1.913322	-3.721002	1.472183
H	3.269552	-2.867205	0.703364
H	2.300757	-3.870123	-1.284158
H	0.659579	-3.799000	-0.603798
H	-0.405393	-0.940282	1.982900
H	-2.687246	0.667545	-2.073377
H	-2.691496	-0.113559	2.141912
H	0.733376	2.527896	-0.381651
H	2.268538	2.287225	3.526199
H	0.821561	3.672635	1.918114

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	1.732608
Cl2	C18	1.726123
O3	C11	1.422512
O3	C8	1.396087
O4	C12	1.422264
O4	C8	1.395399
N5	C17	1.314255
N5	C9	1.448339
N5	N6	1.343097
N6	C19	1.293051
N7	C17	1.324758
N7	C19	1.355805
N7	H31	1.014240
C8	C10	1.525167
C8	C9	1.542895
C9	H21	1.089432
C9	H20	1.087701
C10	C14	1.392668
C10	C13	1.394724
C11	H23	1.094429
C11	H22	1.089336
C11	C12	1.510488
C12	H24	1.089014
C12	H25	1.094649
C13	C15	1.386904
C14	H26	1.080407
C14	C16	1.384384
C15	H27	1.081339
C15	C18	1.383404
C16	H28	1.081177
C16	C18	1.383331
C17	H29	1.078380
C19	H30	1.076943

Solvation input


CPCM Dielectric	-0.10329430Eh
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	-1699.53304776	Eh
Nuclear Repulsion	1777.32091634	Eh
Electronic Energy	-3476.85396410	Eh
One Electron Energy	-5844.15803865	Eh
Two Electron Energy	2367.30407455	Eh
Potential Energy	-3394.46372665	Eh
Kinetic Energy	1694.93067889	Eh
Virial Ratio	2.00271537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	17.18374	-14.33938	2.84435
y	-6.18340	9.54876	3.36535
z	9.22889	-6.83833	2.39056
μ [Debye]			12.74218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53304776	Eh
Dispersion correction	-0.0175899	Eh
Final Single Point Energy	-1699.55063766	Eh
CPCM Dielectric	-0.1032943	Eh
Nuclear Repulsion	1777.32091634	Eh

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