tetraconazole_CONF181_octanol

Title:	tetraconazole_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433270
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_CONF181_octanol
Cl	-2.582161	0.472769	-2.627438
Cl	-2.457177	5.033732	0.144567
F	2.806565	-2.032760	0.554400
F	3.411506	-0.764217	-1.084268
F	2.920100	0.134571	2.272290
F	3.597233	1.383438	0.611899
O	1.520864	-0.292359	0.005664
N	-0.701974	-2.898664	0.782828
N	-1.311439	-3.665709	-0.122490
N	0.164829	-4.867690	1.054638
C	-0.792154	-0.745041	-0.408744
C	-1.016261	-1.494527	0.908323
C	0.624933	-0.882560	-0.944207
C	-1.211523	0.700478	-0.281927
C	-2.020438	1.329585	-1.228196
C	-0.788260	1.480637	0.794249
C	2.766400	-0.747839	0.108229
C	-2.410431	2.655503	-1.110163
C	-1.156377	2.806752	0.938685
C	0.175212	-3.626165	1.477026
C	-1.972876	3.383074	-0.018720
C	3.562996	0.118076	1.083186
C	-0.759530	-4.835873	0.076096
H	-1.423230	-1.230408	-1.155381
H	-0.404539	-1.106086	1.720610
H	-2.058662	-1.392007	1.210837
H	0.858559	-1.934775	-1.121243
H	0.714893	-0.358844	-1.897637
H	-0.146226	1.055012	1.552944
H	-3.044597	3.108515	-1.859455
H	-0.805496	3.377048	1.787413
H	0.780097	-3.218137	2.271183
H	4.580975	-0.249168	1.222319
H	-1.035845	-5.700971	-0.506696

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	1.734227
Cl2	C21	1.727970
F3	C17	1.360773
F4	C17	1.355905
F5	C22	1.351871
F6	C22	1.350713
O7	C17	1.330166
O7	C13	1.432929
N8	C20	1.334400
N8	N9	1.333944
N8	C12	1.444343
N9	C23	1.308940
N10	C20	1.311451
N10	C23	1.346476
C11	C14	1.510456
C11	H24	1.091469
C11	C12	1.531868
C11	C13	1.521107
C12	H26	1.090241
C12	H25	1.088531
C13	H27	1.092282
C13	H28	1.091513
C14	C15	1.394828
C14	C16	1.394975
C15	C18	1.387114
C16	C19	1.383818
C16	H29	1.081195
C17	C22	1.528043
C18	H30	1.081122
C18	C21	1.382773
C19	H31	1.081062
C19	C21	1.383995
C20	H32	1.078452
C22	H33	1.091104
C23	H34	1.079070

Solvation input


CPCM Dielectric	-0.02491874Eh
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	-2061.44185793	Eh
Nuclear Repulsion	2347.12667492	Eh
Electronic Energy	-4408.56853285	Eh
One Electron Energy	-7505.88494495	Eh
Two Electron Energy	3097.31641211	Eh
Potential Energy	-4117.29336625	Eh
Kinetic Energy	2055.85150833	Eh
Virial Ratio	2.00271924
Dispersion correction	-0.018779085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.88176	7.24852	0.36676
y	-13.45122	14.11168	0.66046
z	4.17763	-3.56595	0.61168
μ [Debye]			2.47074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44185793	Eh
Final Single Point Energy	-2061.46063701
CPCM Dielectric	-0.02491874	Eh
Nuclear Repulsion	2347.12667492	Eh
Dispersion correction	-0.018779085	Eh

Report data

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