tetraconazole_CONF99_octanol

Title:	tetraconazole_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433183
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_CONF99_octanol
Cl	-1.008990	0.788732	-2.713125
Cl	-4.780594	3.084126	0.294506
F	3.969484	1.474553	-0.119244
F	3.732065	0.272925	1.658569
F	4.845436	-0.740587	-1.508034
F	4.602756	-1.950640	0.295307
O	2.535302	-0.235508	-0.156170
N	-1.014516	-2.325902	0.849571
N	-1.826641	-2.420344	1.903256
N	-2.646228	-3.588896	0.180671
C	0.152693	-0.368216	-0.103491
C	0.191527	-1.527885	0.895313
C	1.356383	0.547785	0.078829
C	-1.095901	0.475858	-0.010396
C	-1.686312	1.046099	-1.137627
C	-1.683680	0.763489	1.219220
C	3.703855	0.212748	0.301800
C	-2.815740	1.846139	-1.060139
C	-2.810131	1.559887	1.331389
C	-1.514695	-3.025188	-0.170766
C	-3.370439	2.091879	0.183097
C	4.839754	-0.699909	-0.157783
C	-2.789568	-3.186478	1.457326
H	0.212618	-0.796911	-1.106864
H	1.045372	-2.167814	0.676966
H	0.302705	-1.184200	1.922413
H	1.313832	1.368005	-0.640464
H	1.356656	0.974460	1.085387
H	-1.259845	0.358649	2.128139
H	-3.250794	2.268587	-1.955121
H	-3.240563	1.756833	2.303211
H	-1.027901	-3.101746	-1.130693
H	5.811288	-0.358095	0.202193
H	-3.625851	-3.467845	2.078379

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	1.734127
Cl2	C21	1.727861
F3	C17	1.356462
F4	C17	1.358396
F5	C22	1.350876
F6	C22	1.351217
O7	C13	1.434790
O7	C17	1.332736
N8	C20	1.334267
N8	N9	1.333686
N8	C12	1.446880
N9	C23	1.308833
N10	C23	1.346230
N10	C20	1.312113
C11	H24	1.092762
C11	C12	1.530996
C11	C13	1.523538
C11	C14	1.510005
C12	H26	1.088767
C12	H25	1.089145
C13	H28	1.093257
C13	H27	1.091766
C14	C15	1.394421
C14	C16	1.392900
C15	C18	1.386245
C16	C19	1.384097
C16	H29	1.081511
C17	C22	1.527883
C18	H30	1.081077
C18	C21	1.383371
C19	H31	1.080971
C19	C21	1.384029
C20	H32	1.079022
C22	H33	1.091008
C23	H34	1.079001

Solvation input


CPCM Dielectric	-0.02695228Eh
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	-2061.44152293	Eh
Nuclear Repulsion	2304.70952742	Eh
Electronic Energy	-4366.15105035	Eh
One Electron Energy	-7420.88649175	Eh
Two Electron Energy	3054.73544140	Eh
Potential Energy	-4117.29013087	Eh
Kinetic Energy	2055.84860795	Eh
Virial Ratio	2.00272049
Dispersion correction	-0.018174515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.23791	11.64805	1.41013
y	-8.36173	9.28278	0.92105
z	8.19192	-7.74180	0.45012
μ [Debye]			4.43135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44152293	Eh
Final Single Point Energy	-2061.45969744
CPCM Dielectric	-0.02695228	Eh
Nuclear Repulsion	2304.70952742	Eh
Dispersion correction	-0.018174515	Eh

Report data

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