tetraconazole_CONF71_octanol

Title:	tetraconazole_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206058
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF71_octanol
Cl	-1.571671	0.317711	-2.669799
Cl	-4.752171	3.004447	0.673034
F	4.120839	1.479493	0.257915
F	3.675464	-0.048100	1.718951
F	5.070480	-0.439431	-1.474376
F	4.605029	-1.985220	-0.002099
O	2.644374	-0.113494	-0.259015
N	-0.967382	-2.207188	0.616058
N	-1.869457	-2.165851	1.598691
N	-2.647213	-3.363866	-0.124815
C	0.259852	-0.234569	-0.203120
C	0.275440	-1.473428	0.702288
C	1.470603	0.652885	0.051679
C	-0.998187	0.577255	-0.017015
C	-1.877731	0.872226	-1.055639
C	-1.328874	1.064740	1.246097
C	3.777474	0.172151	0.381771
C	-3.032434	1.615956	-0.857468
C	-2.468334	1.812808	1.476363
C	-1.445976	-2.918619	-0.407971
C	-3.315184	2.080173	0.413682
C	4.925741	-0.681973	-0.153987
C	-2.856929	-2.875607	1.113300
H	0.316884	-0.577048	-1.238041
H	1.094754	-2.135209	0.422301
H	0.413839	-1.207665	1.750038
H	1.434545	1.530221	-0.595566
H	1.484939	0.995985	1.088299
H	-0.681583	0.852725	2.087898
H	-3.696835	1.825891	-1.684054
H	-2.691682	2.173517	2.470565
H	-0.893909	-3.088199	-1.319510
H	5.864160	-0.472805	0.361369
H	-3.761770	-3.049684	1.675403

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	1.733976
Cl2	C21	1.728143
F3	C17	1.357344
F4	C17	1.359032
F5	C22	1.350260
F6	C22	1.350696
O7	C13	1.435829
O7	C17	1.332710
N8	C12	1.445837
N8	C20	1.335598
N8	N9	1.334547
N9	C23	1.309373
N10	C23	1.347333
N10	C20	1.312018
C11	C12	1.534529
C11	C13	1.522634
C11	C14	1.508760
C11	H24	1.091607
C12	H25	1.089781
C12	H26	1.089754
C13	H28	1.092018
C13	H27	1.090846
C14	C16	1.393717
C14	C15	1.392604
C15	C18	1.387712
C16	C19	1.382388
C16	H29	1.082850
C17	C22	1.528097
C18	C21	1.382486
C18	H30	1.081085
C19	C21	1.384893
C19	H31	1.080941
C20	H32	1.079092
C22	H33	1.090859
C23	H34	1.079352

Solvation input


CPCM Dielectric	-0.02786821Eh
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	-2061.44126875	Eh
Nuclear Repulsion	2315.71932785	Eh
Electronic Energy	-4377.16059660	Eh
One Electron Energy	-7443.09270056	Eh
Two Electron Energy	3065.93210397	Eh
Potential Energy	-4117.28311775	Eh
Kinetic Energy	2055.84184900	Eh
Virial Ratio	2.00272366
Dispersion correction	-0.018798740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.66080	10.29520	1.63440
y	-6.47146	7.36706	0.89560
z	6.91964	-6.33184	0.58780
μ [Debye]			4.96716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44126875	Eh
Final Single Point Energy	-2061.46006749
CPCM Dielectric	-0.02786821	Eh
Nuclear Repulsion	2315.71932785	Eh
Dispersion correction	-0.018798740	Eh

Report data

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