tetraconazole_CONF160_water

Title:	tetraconazole_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433170
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_CONF160_water
Cl	-2.200092	0.524726	-2.637292
Cl	-2.271624	5.032669	0.230069
F	3.049631	-1.934196	-0.072571
F	3.132776	-0.275030	-1.452125
F	3.204612	-0.189908	2.053430
F	3.312608	1.485852	0.656151
O	1.441900	-0.386368	0.000808
N	-0.844189	-2.979640	0.968527
N	-1.849520	-3.709821	0.483121
N	-0.045363	-4.996388	0.833892
C	-0.880280	-0.822792	-0.214357
C	-0.958699	-1.549578	1.131708
C	0.480205	-0.983358	-0.878133
C	-1.243622	0.636879	-0.093361
C	-1.839316	1.331901	-1.145503
C	-0.964217	1.366850	1.059207
C	2.738012	-0.616564	-0.200576
C	-2.160833	2.677346	-1.062558
C	-1.273737	2.711439	1.176298
C	0.220854	-3.756032	1.163237
C	-1.873188	3.355412	0.108621
C	3.577104	0.169429	0.805038
C	-1.323709	-4.905654	0.427960
H	-1.598691	-1.307060	-0.879908
H	-0.170529	-1.244510	1.817197
H	-1.909859	-1.338957	1.617101
H	0.702672	-2.038524	-1.051622
H	0.491167	-0.479400	-1.845864
H	-0.495756	0.884786	1.905764
H	-2.626146	3.182833	-1.897140
H	-1.043695	3.243186	2.088660
H	1.152254	-3.386779	1.561194
H	4.645080	-0.006644	0.675644
H	-1.890710	-5.753150	0.077684

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	1.734106
Cl2	C21	1.728205
F3	C17	1.360017
F4	C17	1.356045
F5	C22	1.351427
F6	C22	1.350961
O7	C17	1.331710
O7	C13	1.433106
N8	C20	1.332296
N8	N9	1.333969
N8	C12	1.443890
N9	C23	1.307492
N10	C20	1.310657
N10	C23	1.344315
C11	C14	1.509072
C11	H24	1.092515
C11	C12	1.531750
C11	C13	1.522268
C12	H26	1.088427
C12	H25	1.088197
C13	H28	1.091145
C13	H27	1.092230
C14	C15	1.394600
C14	C16	1.392601
C15	C18	1.385812
C16	C19	1.384714
C16	H29	1.080972
C17	C22	1.527455
C18	C21	1.383537
C18	H30	1.081000
C19	H31	1.080777
C19	C21	1.383466
C20	H32	1.078065
C22	H33	1.090100
C23	H34	1.078162

Solvation input


CPCM Dielectric	-0.02858822Eh
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	-2061.43313273	Eh
Nuclear Repulsion	2346.99917588	Eh
Electronic Energy	-4408.43230861	Eh
One Electron Energy	-7505.38390653	Eh
Two Electron Energy	3096.95159792	Eh
Potential Energy	-4117.32205243	Eh
Kinetic Energy	2055.88891970	Eh
Virial Ratio	2.00269675
Dispersion correction	-0.018473226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.31798	8.88606	0.56808
y	-14.38437	15.08509	0.70072
z	5.95599	-5.44172	0.51427
μ [Debye]			2.63931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43313273	Eh
Final Single Point Energy	-2061.45160596
CPCM Dielectric	-0.02858822	Eh
Nuclear Repulsion	2346.99917588	Eh
Dispersion correction	-0.018473226	Eh

Report data

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