tetraconazole_CONF434_octanol

Title:	tetraconazole_CONF434_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433221
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_CONF434_octanol
Cl	-1.673299	-0.087243	-2.778041
Cl	-4.796726	3.083500	0.169273
F	4.204447	1.553691	0.122197
F	3.418862	0.122219	1.533002
F	4.399559	-1.947982	0.003248
F	5.895525	-0.501342	0.669245
O	2.685790	0.073868	-0.576113
N	-0.785216	-1.930021	0.864531
N	-1.151616	-2.710256	-0.151679
N	-2.671724	-2.796217	1.489139
C	0.298857	-0.102303	-0.355459
C	0.404891	-1.118023	0.788014
C	1.490139	0.846871	-0.380216
C	-0.976219	0.698998	-0.263377
C	-1.922583	0.752426	-1.284071
C	-1.256004	1.425493	0.893030
C	3.732858	0.285326	0.222035
C	-3.098197	1.479999	-1.162285
C	-2.416183	2.162969	1.044608
C	-1.701096	-1.983358	1.832593
C	-3.333632	2.178545	0.007509
C	4.848892	-0.684118	-0.164821
C	-2.285559	-3.211396	0.267880
H	0.303637	-0.665765	-1.289411
H	1.262269	-1.772313	0.635942
H	0.528830	-0.631721	1.755438
H	1.399976	1.537845	-1.219216
H	1.539393	1.442042	0.534316
H	-0.549470	1.419084	1.713998
H	-3.816399	1.497476	-1.970143
H	-2.597918	2.711646	1.958111
H	-1.616387	-1.427656	2.753376
H	5.174158	-0.545857	-1.196449
H	-2.856355	-3.905245	-0.329717

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	1.731800
Cl2	C21	1.727934
F3	C17	1.356876
F4	C17	1.357878
F5	C22	1.351850
F6	C22	1.350746
O7	C13	1.437181
O7	C17	1.333456
N8	C20	1.333726
N8	N9	1.332553
N8	C12	1.442758
N9	C23	1.308815
N10	C20	1.311800
N10	C23	1.346466
C11	C13	1.523383
C11	H24	1.090770
C11	C12	1.533121
C11	C14	1.508768
C12	H25	1.089182
C12	H26	1.089844
C13	H27	1.090640
C13	H28	1.092256
C14	C15	1.392938
C14	C16	1.394042
C15	C18	1.387899
C16	H29	1.083153
C16	C19	1.383063
C17	C22	1.528074
C18	C21	1.382684
C18	H30	1.081089
C19	H31	1.081000
C19	C21	1.384749
C20	H32	1.078806
C22	H33	1.090491
C23	H34	1.079054

Solvation input


CPCM Dielectric	-0.02922433Eh
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	-2061.44208245	Eh
Nuclear Repulsion	2320.91189692	Eh
Electronic Energy	-4382.35397937	Eh
One Electron Energy	-7453.40398364	Eh
Two Electron Energy	3071.05000427	Eh
Potential Energy	-4117.29871536	Eh
Kinetic Energy	2055.85663292	Eh
Virial Ratio	2.00271685
Dispersion correction	-0.018995771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.20037	10.11521	0.91484
y	-3.88795	5.37094	1.48299
z	4.55066	-4.43209	0.11857
μ [Debye]			4.43924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44208245	Eh
Final Single Point Energy	-2061.46107822
CPCM Dielectric	-0.02922433	Eh
Nuclear Repulsion	2320.91189692	Eh
Dispersion correction	-0.018995771	Eh

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