tetraconazole_CONF871_water

Title:	tetraconazole_CONF871_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433075
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_CONF871_water
Cl	-1.194562	0.775691	-2.764011
Cl	-4.799871	3.074361	0.439173
F	3.982690	1.265883	0.474070
F	3.355174	-0.434777	1.645778
F	5.836378	-0.691269	0.603260
F	5.058724	-0.420752	-1.419575
O	2.532831	-0.180414	-0.414347
N	-0.992998	-2.270033	0.797424
N	-1.450557	-2.849717	-0.312838
N	-2.869405	-3.189236	1.392510
C	0.135482	-0.334077	-0.213892
C	0.215589	-1.480181	0.796104
C	1.349660	0.580269	-0.112305
C	-1.102474	0.515119	-0.058458
C	-1.773889	1.053605	-1.154713
C	-1.604102	0.832248	1.201552
C	3.602084	-0.030385	0.371883
C	-2.907028	1.840625	-1.018187
C	-2.732902	1.614438	1.374102
C	-1.849743	-2.470279	1.796626
C	-3.380518	2.106459	0.254280
C	4.751836	-0.869968	-0.182661
C	-2.570718	-3.387274	0.096759
H	0.130194	-0.781929	-1.209126
H	1.054622	-2.128844	0.549713
H	0.372042	-1.127018	1.814822
H	1.275129	1.386689	-0.842743
H	1.399779	1.032806	0.880578
H	-1.103212	0.468805	2.089153
H	-3.408011	2.236330	-1.890451
H	-3.095332	1.832409	2.368526
H	-1.686988	-2.093297	2.794040
H	4.503256	-1.930154	-0.228706
H	-3.200524	-3.952033	-0.572413

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	1.732829
Cl2	C21	1.727884
F3	C17	1.354848
F4	C17	1.359156
F5	C22	1.351235
F6	C22	1.351270
O7	C13	1.438667
O7	C17	1.335653
N8	C12	1.443797
N8	N9	1.333445
N8	C20	1.331358
N9	C23	1.308242
N10	C20	1.311457
N10	C23	1.344397
C11	C13	1.523344
C11	H24	1.091371
C11	C12	1.529727
C11	C14	1.509248
C12	H26	1.089490
C12	H25	1.088783
C13	H28	1.092300
C13	H27	1.090600
C14	C15	1.393750
C14	C16	1.392777
C15	C18	1.386378
C16	C19	1.384119
C16	H29	1.082043
C17	C22	1.527857
C18	H30	1.080931
C18	C21	1.383486
C19	H31	1.080623
C19	C21	1.384013
C20	H32	1.078628
C22	H33	1.089911
C23	H34	1.078610

Solvation input


CPCM Dielectric	-0.03425812Eh
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	-2061.43218768	Eh
Nuclear Repulsion	2303.86274876	Eh
Electronic Energy	-4365.29493644	Eh
One Electron Energy	-7418.97227525	Eh
Two Electron Energy	3053.67733880	Eh
Potential Energy	-4117.30989905	Eh
Kinetic Energy	2055.87771137	Eh
Virial Ratio	2.00270175
Dispersion correction	-0.018466050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.38419	12.82859	0.44440
y	-9.76788	10.01920	0.25132
z	7.25439	-6.12074	1.13365
μ [Debye]			3.16025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43218768	Eh
Final Single Point Energy	-2061.45065373
CPCM Dielectric	-0.03425812	Eh
Nuclear Repulsion	2303.86274876	Eh
Dispersion correction	-0.018466050	Eh

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