tetraconazole_CONF56_gas

Title:	tetraconazole_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433304
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_CONF56_gas
Cl	-1.394023	1.110283	-3.086785
Cl	-5.078151	2.820389	0.381486
F	3.835760	0.911806	1.316200
F	3.162165	-1.036837	1.953138
F	5.030089	-0.225142	-0.900057
F	4.324709	-2.188375	-0.245661
O	2.444779	-0.232072	-0.003507
N	-0.611794	-2.104108	0.162899
N	-1.937917	-2.195063	0.293280
N	-0.914666	-3.175721	2.030466
C	0.201227	0.098930	-0.669002
C	-0.015110	-1.399214	-0.942176
C	1.218899	0.357610	0.433257
C	-1.105337	0.801939	-0.401169
C	-1.899601	1.286093	-1.439083
C	-1.604601	0.954178	0.889261
C	3.468065	-0.303688	0.849887
C	-3.116649	1.907325	-1.213035
C	-2.815563	1.570352	1.147564
C	-0.015223	-2.695614	1.210748
C	-3.565975	2.047603	0.087791
C	4.674317	-0.955618	0.171663
C	-2.073477	-2.844395	1.423758
H	0.630986	0.506628	-1.587829
H	-0.671206	-1.521058	-1.801990
H	0.934628	-1.875654	-1.184055
H	1.342352	1.434166	0.574032
H	0.910773	-0.078783	1.386450
H	-1.046432	0.571252	1.733134
H	-3.705081	2.272591	-2.042315
H	-3.173310	1.668858	2.162377
H	1.056876	-2.757191	1.323366
H	5.521618	-1.031622	0.858555
H	-3.044331	-3.093648	1.822087

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	1.732466
Cl2	C21	1.723407
F3	C17	1.352802
F4	C17	1.359502
F5	C22	1.344899
F6	C22	1.347618
O7	C13	1.428730
O7	C17	1.334363
N8	C20	1.343043
N8	N9	1.335618
N8	C12	1.440173
N9	C23	1.310721
N10	C20	1.308219
N10	C23	1.349339
C11	C13	1.522349
C11	H24	1.093231
C11	C12	1.538136
C11	C14	1.507669
C12	H26	1.089726
C12	H25	1.088388
C13	H27	1.092717
C13	H28	1.092684
C14	C16	1.391995
C14	C15	1.393745
C15	C18	1.385003
C16	C19	1.383047
C16	H29	1.081807
C17	C22	1.529720
C18	C21	1.383373
C18	H30	1.080452
C19	C21	1.383476
C19	H31	1.080524
C20	H32	1.079755
C22	H33	1.093397
C23	H34	1.078587

Total SCF energy

	Value	Units
Total Energy	-2061.41593528	Eh
Nuclear Repulsion	2333.43468357	Eh
Electronic Energy	-4394.85061885	Eh
One Electron Energy	-7478.43578200	Eh
Two Electron Energy	3083.58516315	Eh
Potential Energy	-4117.27126155	Eh
Kinetic Energy	2055.85532627	Eh
Virial Ratio	2.00270477
Dispersion correction	-0.019329603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.51441	8.26003	0.74562
y	-6.51105	7.04678	0.53572
z	4.70880	-4.77647	-0.06767
μ [Debye]			2.34002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41593528	Eh
Final Single Point Energy	-2061.43526489
Nuclear Repulsion	2333.43468357	Eh
Dispersion correction	-0.019329603	Eh

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