tetraconazole_CONF52_water

Title:	tetraconazole_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433105
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_CONF52_water
Cl	-0.918680	1.221816	-2.725848
Cl	-4.913061	2.828000	0.434264
F	3.274932	0.826087	-0.411296
F	3.818940	0.519326	1.652373
F	5.705913	-0.304146	-0.094213
F	4.281049	-1.641233	-1.070092
O	2.353967	-0.876469	0.711879
N	-1.000245	-2.349110	0.133749
N	-0.579324	-2.939802	1.257069
N	-2.818066	-3.007956	1.129128
C	0.237281	-0.229846	-0.272590
C	-0.098405	-1.651602	-0.750515
C	1.113701	-0.200079	0.976061
C	-1.026641	0.569892	-0.087311
C	-1.634355	1.242365	-1.147515
C	-1.685143	0.613089	1.140198
C	3.453485	-0.140757	0.524100
C	-2.822508	1.939875	-1.002522
C	-2.872726	1.301760	1.319436
C	-2.332050	-2.385777	0.082622
C	-3.430342	1.963225	0.240178
C	4.601443	-1.057163	0.105922
C	-1.701726	-3.317493	1.812946
H	0.815804	0.219203	-1.082079
H	-0.572281	-1.603765	-1.729769
H	0.805312	-2.246673	-0.867361
H	1.276237	0.830850	1.294259
H	0.670042	-0.732026	1.814411
H	-1.272015	0.096632	1.996473
H	-3.263220	2.452748	-1.845696
H	-3.351763	1.312799	2.287973
H	-2.899843	-1.969988	-0.734593
H	4.810123	-1.823287	0.852215
H	-1.714613	-3.850549	2.750510

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	1.733132
Cl2	C21	1.727414
F3	C17	1.357068
F4	C17	1.357301
F5	C22	1.351644
F6	C22	1.351591
O7	C17	1.336216
O7	C13	1.437204
N8	N9	1.337138
N8	C20	1.333290
N8	C12	1.442829
N9	C23	1.308219
N10	C23	1.345227
N10	C20	1.310913
C11	H24	1.091607
C11	C13	1.525820
C11	C12	1.537039
C11	C14	1.507119
C12	H26	1.088332
C12	H25	1.088938
C13	H27	1.091092
C13	H28	1.087489
C14	C16	1.393653
C14	C15	1.394836
C15	C18	1.385370
C16	C19	1.384466
C16	H29	1.081947
C17	C22	1.527246
C18	C21	1.383586
C18	H30	1.080837
C19	C21	1.383210
C19	H31	1.080584
C20	H32	1.078476
C22	H33	1.089700
C23	H34	1.078583

Solvation input


CPCM Dielectric	-0.02896567Eh
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	-2061.43181571	Eh
Nuclear Repulsion	2335.67027028	Eh
Electronic Energy	-4397.10208599	Eh
One Electron Energy	-7482.79871672	Eh
Two Electron Energy	3085.69663073	Eh
Potential Energy	-4117.30880557	Eh
Kinetic Energy	2055.87698985	Eh
Virial Ratio	2.00270193
Dispersion correction	-0.019442004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.29394	12.23678	-0.05717
y	-11.56965	11.62513	0.05548
z	7.39808	-7.32417	0.07391
μ [Debye]			0.27620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43181571	Eh
Final Single Point Energy	-2061.45125772
CPCM Dielectric	-0.02896567	Eh
Nuclear Repulsion	2335.67027028	Eh
Dispersion correction	-0.019442004	Eh

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