tetraconazole_CONF108_octanol

Title:	tetraconazole_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433288
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_CONF108_octanol
Cl	-1.688462	0.782158	-2.989358
Cl	-2.861208	3.397958	1.524119
F	3.144827	-0.873576	1.389068
F	4.232783	-1.051440	-0.468348
F	2.885016	1.818838	1.031946
F	3.960671	1.682124	-0.867522
O	2.134182	-0.295000	-0.522138
N	-1.517495	-2.701811	-0.169177
N	-0.835473	-3.310362	0.803703
N	-2.936718	-2.905593	1.459823
C	0.037874	-1.098610	-1.272378
C	-0.892012	-2.313932	-1.410337
C	1.354138	-1.493194	-0.619239
C	-0.667695	0.040230	-0.579064
C	-1.479678	0.934839	-1.272751
C	-0.578595	0.219273	0.799995
C	3.278486	-0.314384	0.158866
C	-2.158143	1.968845	-0.644423
C	-1.246097	1.235381	1.459803
C	-2.764786	-2.459251	0.238376
C	-2.028350	2.109646	0.724926
C	3.807404	1.107000	0.345004
C	-1.727230	-3.415480	1.757228
H	0.274427	-0.800592	-2.296555
H	-1.689597	-2.087166	-2.116120
H	-0.345093	-3.169010	-1.808965
H	1.209648	-1.945914	0.361838
H	1.858308	-2.224907	-1.255308
H	0.025955	-0.451738	1.395093
H	-2.773320	2.648812	-1.217170
H	-1.148213	1.340617	2.531141
H	-3.501058	-1.972881	-0.382470
H	4.756781	1.125496	0.882758
H	-1.494327	-3.878816	2.703528

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	1.735984
Cl2	C21	1.729772
F3	C17	1.357924
F4	C17	1.359166
F5	C22	1.352554
F6	C22	1.350732
O7	C17	1.331756
O7	C13	1.433027
N8	N9	1.334910
N8	C12	1.442968
N8	C20	1.334417
N9	C23	1.309767
N10	C23	1.345844
N10	C20	1.311760
C11	C14	1.508466
C11	C13	1.521459
C11	H24	1.092571
C11	C12	1.536466
C12	H25	1.088896
C12	H26	1.090497
C13	H27	1.090112
C13	H28	1.092783
C14	C16	1.393484
C14	C15	1.393142
C15	C18	1.387184
C16	H29	1.081609
C16	C19	1.383250
C17	C22	1.527984
C18	C21	1.382674
C18	H30	1.081128
C19	C21	1.384306
C19	H31	1.080935
C20	H32	1.078936
C22	H33	1.091255
C23	H34	1.079077

Solvation input


CPCM Dielectric	-0.02667133Eh
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	-2061.44213363	Eh
Nuclear Repulsion	2383.84316040	Eh
Electronic Energy	-4445.28529403	Eh
One Electron Energy	-7579.99165967	Eh
Two Electron Energy	3134.70636565	Eh
Potential Energy	-4117.28806636	Eh
Kinetic Energy	2055.84593273	Eh
Virial Ratio	2.00272209
Dispersion correction	-0.019708300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.77733	10.28919	0.51185
y	-17.78351	17.08961	-0.69390
z	0.00033	-1.01861	-1.01828
μ [Debye]			3.39156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44213363	Eh
Final Single Point Energy	-2061.46184193
CPCM Dielectric	-0.02667133	Eh
Nuclear Repulsion	2383.8431604	Eh
Dispersion correction	-0.019708300	Eh

Report data

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