tetraconazole_CONF249_water

Title:	tetraconazole_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433148
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_CONF249_water
Cl	-1.552337	0.788396	-3.104316
Cl	-3.219679	3.412800	1.240734
F	2.735528	-0.147339	1.623474
F	3.941281	-1.342129	0.291343
F	5.051944	1.041351	0.888684
F	3.290549	2.100980	0.150074
O	2.145746	-0.293307	-0.525327
N	-1.556221	-2.660159	-0.125364
N	-0.905643	-3.368624	0.803288
N	-2.917607	-2.734708	1.568186
C	0.009122	-1.056327	-1.207360
C	-0.928394	-2.263338	-1.361960
C	1.279925	-1.436559	-0.468913
C	-0.737914	0.104713	-0.599963
C	-1.504108	0.969995	-1.379326
C	-0.778303	0.305258	0.777845
C	3.162528	-0.231683	0.337874
C	-2.267743	1.989377	-0.832332
C	-1.533237	1.309443	1.357860
C	-2.740268	-2.278648	0.352152
C	-2.273718	2.146351	0.541898
C	4.030851	0.980399	0.004019
C	-1.763953	-3.388689	1.790550
H	0.309954	-0.801320	-2.226535
H	-1.721444	-2.022081	-2.067935
H	-0.388942	-3.117387	-1.769155
H	1.093974	-1.740375	0.560774
H	1.750566	-2.276615	-0.982513
H	-0.216868	-0.341371	1.438787
H	-2.847331	2.642793	-1.469240
H	-1.540127	1.430834	2.431648
H	-3.442223	-1.691663	-0.219511
H	4.428791	0.931454	-1.009409
H	-1.547042	-3.906186	2.711876

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	1.735193
Cl2	C21	1.728325
F3	C17	1.357280
F4	C17	1.357097
F5	C22	1.352397
F6	C22	1.350956
O7	C17	1.335200
O7	C13	1.435219
N8	N9	1.337000
N8	C12	1.442499
N8	C20	1.332494
N9	C23	1.308352
N10	C23	1.344639
N10	C20	1.310793
C11	C13	1.518164
C11	H24	1.092816
C11	C14	1.508313
C11	C12	1.536136
C12	H25	1.088822
C12	H26	1.089135
C13	H27	1.089558
C13	H28	1.091321
C14	C16	1.392912
C14	C15	1.393977
C15	C18	1.386175
C16	H29	1.081750
C16	C19	1.383738
C17	C22	1.527935
C18	C21	1.383179
C18	H30	1.080984
C19	C21	1.383662
C19	H31	1.080650
C20	H32	1.078930
C22	H33	1.089857
C23	H34	1.078747

Solvation input


CPCM Dielectric	-0.03099141Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43336969	Eh
Nuclear Repulsion	2367.96556586	Eh
Electronic Energy	-4429.39893556	Eh
One Electron Energy	-7547.77180306	Eh
Two Electron Energy	3118.37286750	Eh
Potential Energy	-4117.31546206	Eh
Kinetic Energy	2055.88209237	Eh
Virial Ratio	2.00270019
Dispersion correction	-0.019625857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.35735	11.42252	0.06518
y	-17.52336	16.83103	-0.69233
z	-2.69467	0.53337	-2.16130
μ [Debye]			5.77094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43336969	Eh
Final Single Point Energy	-2061.45299555
CPCM Dielectric	-0.03099141	Eh
Nuclear Repulsion	2367.96556586	Eh
Dispersion correction	-0.019625857	Eh

Report data

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