tetraconazole_CONF354_octanol

Title:	tetraconazole_CONF354_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206125
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF354_octanol
Cl	-1.068051	0.140654	-2.518461
Cl	-4.908569	2.905744	-0.049606
F	3.042264	-0.089480	-1.405123
F	4.044680	1.499327	-0.343643
F	4.267333	-1.958882	0.201534
F	5.294921	-0.353719	1.270537
O	2.662836	0.162431	0.784550
N	-0.919621	-2.125869	1.000603
N	-1.001626	-2.777746	-0.158805
N	-2.835362	-3.137932	1.072647
C	0.296687	-0.127029	0.275208
C	0.203130	-1.268753	1.292941
C	1.411400	0.850790	0.637418
C	-1.005681	0.626174	0.163539
C	-1.689732	0.792560	-1.039093
C	-1.579487	1.197897	1.297999
C	3.562837	0.238628	-0.194869
C	-2.888050	1.488020	-1.116119
C	-2.771100	1.899128	1.254354
C	-2.020567	-2.341606	1.722541
C	-3.417766	2.036091	0.037650
C	4.737495	-0.697236	0.088990
C	-2.164253	-3.372285	-0.070824
H	0.532147	-0.572854	-0.690775
H	1.114378	-1.865781	1.279065
H	0.075119	-0.897081	2.309679
H	1.471601	1.646287	-0.107351
H	1.224204	1.324751	1.601249
H	-1.086606	1.096918	2.257113
H	-3.396087	1.598302	-2.064064
H	-3.184460	2.328721	2.156154
H	-2.178360	-1.910319	2.698773
H	5.491799	-0.656241	-0.698505
H	-2.543037	-3.999991	-0.862622

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.732050
Cl2	C21	1.728121
F3	C17	1.357706
F4	C17	1.357817
F5	C22	1.351099
F6	C22	1.350845
O7	C13	1.435820
O7	C17	1.332317
N8	C12	1.442456
N8	C20	1.334099
N8	N9	1.332627
N9	C23	1.308785
N10	C23	1.346415
N10	C20	1.311636
C11	C12	1.532340
C11	C13	1.526405
C11	C14	1.508624
C11	H24	1.089644
C12	H26	1.090084
C12	H25	1.089499
C13	H27	1.091385
C13	H28	1.090253
C14	C16	1.393958
C14	C15	1.393533
C15	C18	1.387647
C16	C19	1.383319
C16	H29	1.083064
C17	C22	1.528476
C18	C21	1.382810
C18	H30	1.081140
C19	C21	1.384668
C19	H31	1.081046
C20	H32	1.078859
C22	H33	1.091239
C23	H34	1.079090

Solvation input


CPCM Dielectric	-0.03002228Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44171442	Eh
Nuclear Repulsion	2337.37746921	Eh
Electronic Energy	-4398.81918362	Eh
One Electron Energy	-7486.85433846	Eh
Two Electron Energy	3088.03515483	Eh
Potential Energy	-4117.29946344	Eh
Kinetic Energy	2055.85774902	Eh
Virial Ratio	2.00271612
Dispersion correction	-0.018958885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.60961	10.51827	0.90866
y	-5.02811	6.34347	1.31537
z	11.08241	-9.92232	1.16009
μ [Debye]			5.02071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44171442	Eh
Final Single Point Energy	-2061.4606733
CPCM Dielectric	-0.03002228	Eh
Nuclear Repulsion	2337.37746921	Eh
Dispersion correction	-0.018958885	Eh

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