tetraconazole_CONF98_octanol

Title:	tetraconazole_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433184
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF98_octanol
Cl	-1.646901	0.824711	-3.065125
Cl	-2.920450	3.553029	1.350388
F	2.849591	-0.373801	1.521613
F	4.046741	-1.254273	-0.043165
F	4.966080	1.145679	0.832388
F	3.069556	2.097720	0.311665
O	2.111274	-0.279412	-0.586023
N	-1.510987	-2.710408	-0.136206
N	-0.799842	-3.469269	0.701730
N	-2.794137	-2.980474	1.591911
C	-0.020568	-1.055770	-1.255170
C	-0.963724	-2.259171	-1.392344
C	1.278716	-1.446878	-0.569993
C	-0.725261	0.110093	-0.606435
C	-1.494470	1.007072	-1.346057
C	-0.683906	0.312986	0.770913
C	3.179060	-0.240708	0.211827
C	-2.172659	2.066351	-0.762700
C	-1.352517	1.356526	1.386729
C	-2.694728	-2.422067	0.409254
C	-2.088937	2.232189	0.608074
C	3.906497	1.085487	-0.004739
C	-1.608415	-3.605247	1.722733
H	0.241961	-0.786518	-2.281393
H	-1.798576	-1.997662	-2.040948
H	-0.444641	-3.095528	-1.860563
H	1.126570	-1.808831	0.447188
H	1.753318	-2.249250	-1.139234
H	-0.114822	-0.356486	1.401803
H	-2.753239	2.747019	-1.369902
H	-1.292324	1.480722	2.458882
H	-3.441103	-1.820928	-0.086776
H	4.247868	1.201754	-1.033999
H	-1.334485	-4.183786	2.591514

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	1.735421
Cl2	C21	1.728312
F3	C17	1.357130
F4	C17	1.358383
F5	C22	1.351710
F6	C22	1.350999
O7	C17	1.333503
O7	C13	1.434011
N8	N9	1.335565
N8	C12	1.442565
N8	C20	1.334882
N9	C23	1.309476
N10	C23	1.346623
N10	C20	1.311632
C11	C14	1.508869
C11	C13	1.520057
C11	H24	1.092956
C11	C12	1.535101
C12	H25	1.089060
C12	H26	1.090032
C13	H27	1.090328
C13	H28	1.092283
C14	C16	1.392826
C14	C15	1.394021
C15	C18	1.386477
C16	H29	1.081698
C16	C19	1.383924
C17	C22	1.528024
C18	C21	1.383305
C18	H30	1.081238
C19	C21	1.383981
C19	H31	1.080999
C20	H32	1.079115
C22	H33	1.090609
C23	H34	1.079132

Solvation input


CPCM Dielectric	-0.02686165Eh
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	-2061.44313079	Eh
Nuclear Repulsion	2366.31201595	Eh
Electronic Energy	-4427.75514674	Eh
One Electron Energy	-7544.48128244	Eh
Two Electron Energy	3116.72613570	Eh
Potential Energy	-4117.28829042	Eh
Kinetic Energy	2055.84515963	Eh
Virial Ratio	2.00272295
Dispersion correction	-0.019412259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.43336	11.36362	-0.06974
y	-17.70777	17.23339	-0.47438
z	-2.82639	0.76187	-2.06452
μ [Debye]			5.38725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44313079	Eh
Final Single Point Energy	-2061.46254305
CPCM Dielectric	-0.02686165	Eh
Nuclear Repulsion	2366.31201595	Eh
Dispersion correction	-0.019412259	Eh

Report data

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