tetraconazole_CONF110_octanol

Title:	tetraconazole_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433287
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_CONF110_octanol
Cl	-1.164752	1.160738	-2.804787
Cl	-4.354509	4.585555	-0.232362
F	3.415361	0.498321	0.462114
F	2.740807	-0.702894	2.122609
F	4.912401	-1.703879	0.817404
F	3.768434	-1.819974	-1.039693
O	1.603007	-0.778834	0.202306
N	-0.519054	-2.541856	0.767443
N	-0.324284	-3.226529	-0.358273
N	0.879567	-4.105985	1.309977
C	-0.711108	-0.223281	-0.070431
C	-1.319892	-1.342236	0.781919
C	0.647028	0.266868	0.419669
C	-1.637560	0.967997	-0.130559
C	-1.897895	1.655721	-1.315682
C	-2.235892	1.463519	1.026062
C	2.807436	-0.673048	0.765200
C	-2.730990	2.763118	-1.360587
C	-3.069276	2.568624	1.015337
C	0.206507	-3.070344	1.753105
C	-3.313985	3.207901	-0.187350
C	3.670317	-1.849438	0.306851
C	0.517017	-4.157240	0.012680
H	-0.581803	-0.620296	-1.079176
H	-1.426429	-1.049110	1.825445
H	-2.313807	-1.584713	0.405647
H	0.941467	1.152062	-0.147827
H	0.595144	0.542728	1.476745
H	-2.052628	0.983339	1.978348
H	-2.917446	3.269514	-2.297331
H	-3.515866	2.920239	1.934717
H	0.207515	-2.680643	2.759043
H	3.257366	-2.808599	0.624268
H	0.881233	-4.904854	-0.674744

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	1.732034
Cl2	C21	1.727034
F3	C17	1.354082
F4	C17	1.359371
F5	C22	1.350787
F6	C22	1.350435
O7	C13	1.433400
O7	C17	1.333675
N8	N9	1.331897
N8	C12	1.442442
N8	C20	1.333142
N9	C23	1.308288
N10	C20	1.312221
N10	C23	1.347980
C11	H24	1.091745
C11	C14	1.510322
C11	C12	1.532703
C11	C13	1.524788
C12	H25	1.089137
C12	H26	1.090065
C13	H27	1.091932
C13	H28	1.093709
C14	C16	1.393311
C14	C15	1.394724
C15	C18	1.386503
C16	C19	1.384161
C16	H29	1.082131
C17	C22	1.529229
C18	C21	1.383546
C18	H30	1.081061
C19	C21	1.383840
C19	H31	1.080896
C20	H32	1.078786
C22	H33	1.091454
C23	H34	1.078949

Solvation input


CPCM Dielectric	-0.02748077Eh
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	-2061.44032853	Eh
Nuclear Repulsion	2331.36931902	Eh
Electronic Energy	-4392.80964755	Eh
One Electron Energy	-7474.32258133	Eh
Two Electron Energy	3081.51293378	Eh
Potential Energy	-4117.29901177	Eh
Kinetic Energy	2055.85868325	Eh
Virial Ratio	2.00271499
Dispersion correction	-0.019038196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.77445	10.81709	-1.95736
y	-8.76905	9.63283	0.86377
z	8.20350	-6.80889	1.39461
μ [Debye]			6.49144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44032853	Eh
Final Single Point Energy	-2061.45936672
CPCM Dielectric	-0.02748077	Eh
Nuclear Repulsion	2331.36931902	Eh
Dispersion correction	-0.019038196	Eh

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