tetraconazole_CONF363_gas

Title:	tetraconazole_CONF363_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433316
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_CONF363_gas
Cl	-2.408492	0.433255	-2.633707
Cl	-2.395625	5.086322	-0.014085
F	3.104708	-1.756962	-0.587704
F	3.015785	0.283077	-1.285211
F	3.280318	-0.910200	2.002923
F	3.158217	1.168360	1.341949
O	1.404823	-0.464792	0.065781
N	-0.650387	-2.844247	1.050944
N	-1.447390	-3.719359	0.433269
N	0.429451	-4.727083	1.132670
C	-0.924029	-0.764219	-0.228731
C	-1.004930	-1.452046	1.138979
C	0.443034	-0.945019	-0.875179
C	-1.303699	0.695410	-0.161837
C	-1.979574	1.321150	-1.209820
C	-0.956050	1.498684	0.921342
C	2.702715	-0.512450	-0.235150
C	-2.320872	2.663708	-1.176288
C	-1.283562	2.841705	0.983813
C	0.471205	-3.459814	1.454600
C	-1.972303	3.416789	-0.069504
C	3.529507	-0.071258	0.973868
C	-0.762112	-4.834997	0.509854
H	-1.634133	-1.282960	-0.876979
H	-0.333978	-1.001939	1.867959
H	-2.019039	-1.371842	1.530224
H	0.620876	-1.998689	-1.101757
H	0.493809	-0.380169	-1.808717
H	-0.405278	1.077063	1.750139
H	-2.848810	3.113145	-2.005052
H	-0.998711	3.434433	1.841240
H	1.274693	-2.947265	1.961324
H	4.599575	-0.081680	0.751760
H	-1.137479	-5.762114	0.105888

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	1.731988
Cl2	C21	1.723257
F3	C17	1.354512
F4	C17	1.354069
F5	C22	1.350879
F6	C22	1.345360
O7	C17	1.333175
O7	C13	1.428657
N8	C20	1.341577
N8	N9	1.335124
N8	C12	1.439331
N9	C23	1.311533
N10	C20	1.308187
N10	C23	1.348839
C11	C14	1.509682
C11	H24	1.092504
C11	C12	1.533063
C11	C13	1.522972
C12	H26	1.089919
C12	H25	1.088203
C13	H27	1.092330
C13	H28	1.092303
C14	C15	1.395215
C14	C16	1.392618
C15	C18	1.385666
C16	C19	1.383789
C16	H29	1.080749
C17	C22	1.529693
C18	H30	1.080538
C18	C21	1.383330
C19	H31	1.080577
C19	C21	1.383677
C20	H32	1.079383
C22	H33	1.092925
C23	H34	1.078719

Total SCF energy

	Value	Units
Total Energy	-2061.41790860	Eh
Nuclear Repulsion	2354.83326512	Eh
Electronic Energy	-4416.25117372	Eh
One Electron Energy	-7521.23444165	Eh
Two Electron Energy	3104.98326793	Eh
Potential Energy	-4117.27745772	Eh
Kinetic Energy	2055.85954912	Eh
Virial Ratio	2.00270367
Dispersion correction	-0.018898943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.42373	7.61081	0.18708
y	-13.15593	13.93465	0.77872
z	5.97127	-5.78354	0.18773
μ [Debye]			2.09084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4179086	Eh
Final Single Point Energy	-2061.43680754
Nuclear Repulsion	2354.83326512	Eh
Dispersion correction	-0.018898943	Eh

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