azaconazole_CONF19_octanol

Title:	azaconazole_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466205
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_CONF19_octanol
Cl	-0.712982	0.393516	-2.679558
Cl	-4.550649	0.312087	1.011269
O	1.872717	-1.352374	0.578416
O	1.343474	-1.460870	-1.582638
N	2.321508	1.321870	0.516270
N	1.406572	2.112549	1.100223
N	3.218979	2.004148	2.297926
C	1.237259	-0.656954	-0.453349
C	2.042223	0.624696	-0.720267
C	-0.224661	-0.383836	-0.099686
C	1.847837	-2.745323	0.264170
C	1.197803	-2.793606	-1.116406
C	-1.155807	0.062791	-1.037327
C	-0.679067	-0.587110	1.199331
C	-2.484277	0.277194	-0.705868
C	-1.999765	-0.377200	1.559581
C	3.420118	1.244571	1.231806
C	-2.894948	0.050844	0.596167
C	1.970573	2.523398	2.189106
H	1.525803	1.313441	-1.384815
H	2.997495	0.359435	-1.171223
H	1.275943	-3.297688	1.011427
H	2.872930	-3.119332	0.259349
H	1.703677	-3.461814	-1.811312
H	0.142761	-3.078986	-1.061892
H	0.011925	-0.921368	1.960350
H	-3.186018	0.613771	-1.456614
H	-2.319310	-0.549561	2.578092
H	4.308929	0.683638	0.992346
H	1.529141	3.186832	2.913804
H	3.887869	2.173723	3.041772

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	1.732742
Cl2	C18	1.726819
O3	C11	1.428172
O3	C8	1.397124
O4	C12	1.419429
O4	C8	1.390272
N5	C17	1.313359
N5	N6	1.342863
N5	C9	1.446747
N6	C19	1.293275
N7	C17	1.324396
N7	C19	1.356459
N7	H31	1.014631
C8	C10	1.528686
C8	C9	1.536828
C9	H21	1.089160
C9	H20	1.087512
C10	C13	1.394876
C10	C14	1.391133
C11	H23	1.091202
C11	H22	1.091129
C11	C12	1.526717
C12	H25	1.094316
C12	H24	1.088717
C13	C15	1.385881
C14	H26	1.080902
C14	C16	1.384950
C15	C18	1.383900
C15	H27	1.081362
C16	C18	1.383019
C16	H28	1.081287
C17	H29	1.077948
C19	H30	1.077123

Solvation input


CPCM Dielectric	-0.10348627Eh
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	-1699.53331499	Eh
Nuclear Repulsion	1765.06109933	Eh
Electronic Energy	-3464.59441433	Eh
One Electron Energy	-5820.79957064	Eh
Two Electron Energy	2356.20515632	Eh
Potential Energy	-3394.45832671	Eh
Kinetic Energy	1694.92501171	Eh
Virial Ratio	2.00271888

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.86470	-14.41980	6.44490
y	-7.16282	8.55662	1.39380
z	7.16874	-3.73606	3.43268
μ [Debye]			18.89544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53331499	Eh
Dispersion correction	-0.01703207	Eh
Final Single Point Energy	-1699.55034706	Eh
CPCM Dielectric	-0.10348627	Eh
Nuclear Repulsion	1765.06109933	Eh

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