tetraconazole_CONF464_octanol

Title:	tetraconazole_CONF464_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433216
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_CONF464_octanol
Cl	-1.059795	0.245648	-2.644718
Cl	-4.734796	3.185140	-0.116089
F	3.645614	0.704631	-1.430273
F	3.996072	1.529758	0.533756
F	4.596398	-1.741354	-0.585630
F	4.966130	-0.897333	1.395614
O	2.564257	-0.169321	0.315740
N	-0.977223	-2.259655	1.111889
N	-2.146132	-2.061793	1.723921
N	-2.244052	-3.880321	0.422074
C	0.179197	-0.307633	0.145390
C	0.132699	-1.348188	1.268075
C	1.371870	0.629144	0.296828
C	-1.068903	0.538632	0.063674
C	-1.687882	0.849520	-1.144949
C	-1.623811	1.094438	1.214214
C	3.702091	0.373409	-0.114195
C	-2.814177	1.656748	-1.215457
C	-2.741385	1.908060	1.178881
C	-1.050462	-3.344438	0.336619
C	-3.331908	2.177947	-0.044006
C	4.865966	-0.598184	0.082363
C	-2.872907	-3.057037	1.282813
H	0.304610	-0.850886	-0.793424
H	1.049562	-1.935425	1.264860
H	0.050735	-0.891659	2.253018
H	1.380123	1.336250	-0.534082
H	1.305543	1.197180	1.227031
H	-1.176900	0.891485	2.178146
H	-3.272909	1.875391	-2.169605
H	-3.142932	2.319878	2.094077
H	-0.220612	-3.703170	-0.252798
H	5.810334	-0.181444	-0.271869
H	-3.895406	-3.197716	1.597081

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	1.734492
Cl2	C21	1.728505
F3	C17	1.358293
F4	C17	1.357722
F5	C22	1.351192
F6	C22	1.350611
O7	C13	1.435162
O7	C17	1.331941
N8	N9	1.334197
N8	C20	1.335351
N8	C12	1.444677
N9	C23	1.308927
N10	C20	1.311156
N10	C23	1.346895
C11	H24	1.091890
C11	C12	1.531450
C11	C13	1.524124
C11	C14	1.510164
C12	H25	1.088805
C12	H26	1.088692
C13	H28	1.091944
C13	H27	1.091090
C14	C15	1.393038
C14	C16	1.393049
C15	C18	1.387490
C16	C19	1.382823
C16	H29	1.081704
C17	C22	1.528801
C18	H30	1.081036
C18	C21	1.382748
C19	H31	1.080934
C19	C21	1.384561
C20	H32	1.079237
C22	H33	1.091322
C23	H34	1.078916

Solvation input


CPCM Dielectric	-0.02750359Eh
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	-2061.44170510	Eh
Nuclear Repulsion	2303.53432841	Eh
Electronic Energy	-4364.97603352	Eh
One Electron Energy	-7418.82322669	Eh
Two Electron Energy	3053.84719318	Eh
Potential Energy	-4117.29316614	Eh
Kinetic Energy	2055.85146104	Eh
Virial Ratio	2.00271919
Dispersion correction	-0.017895574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.87260	11.37842	1.50582
y	-7.22463	8.26909	1.04447
z	10.01401	-9.53881	0.47520
μ [Debye]			4.81214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4417051	Eh
Final Single Point Energy	-2061.45960068
CPCM Dielectric	-0.02750359	Eh
Nuclear Repulsion	2303.53432841	Eh
Dispersion correction	-0.017895574	Eh

Report data

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