tetraconazole_CONF21_gas

Title:	tetraconazole_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206311
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF21_gas
Cl	-0.997370	0.909377	-2.860102
Cl	-4.971431	2.698035	0.228148
F	3.276452	1.004896	-0.682961
F	3.893142	0.980533	1.383563
F	4.399802	-1.474784	-1.068001
F	5.051440	-1.497084	1.018545
O	2.483817	-0.593215	0.668656
N	-0.897765	-2.263269	0.308029
N	-0.579632	-2.518307	1.580653
N	-2.732110	-3.014292	1.201773
C	0.307241	-0.174848	-0.295009
C	0.043304	-1.659622	-0.599685
C	1.219744	0.030204	0.913786
C	-0.995797	0.570826	-0.161324
C	-1.664351	1.087827	-1.270477
C	-1.624488	0.723409	1.072889
C	3.530788	0.169033	0.359605
C	-2.880287	1.743729	-1.164301
C	-2.839431	1.371074	1.210059
C	-2.189084	-2.556235	0.102907
C	-3.459953	1.883841	0.084388
C	4.732019	-0.700048	-0.016186
C	-1.708104	-2.969764	2.076028
H	0.839590	0.219402	-1.162991
H	-0.372585	-1.749482	-1.603170
H	0.973940	-2.226118	-0.578452
H	1.326169	1.097276	1.122440
H	0.830063	-0.454818	1.806185
H	-1.165482	0.314722	1.963075
H	-3.366968	2.137321	-2.045152
H	-3.300336	1.467314	2.182610
H	-2.679319	-2.424152	-0.849614
H	5.595770	-0.083655	-0.280072
H	-1.791207	-3.285101	3.104360

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	1.733094
Cl2	C21	1.722830
F3	C17	1.360256
F4	C17	1.355848
F5	C22	1.347924
F6	C22	1.344606
O7	C13	1.430601
O7	C17	1.331421
N8	C12	1.440120
N8	C20	1.339929
N8	N9	1.336348
N9	C23	1.312501
N10	C23	1.347180
N10	C20	1.308511
C11	C12	1.538520
C11	C13	1.528363
C11	C14	1.507252
C11	H24	1.091889
C12	H25	1.089964
C12	H26	1.089703
C13	H27	1.092477
C13	H28	1.087876
C14	C15	1.394444
C14	C16	1.393490
C15	C18	1.385634
C16	C19	1.383608
C16	H29	1.081731
C17	C22	1.529535
C18	C21	1.383788
C18	H30	1.080589
C19	C21	1.383876
C19	H31	1.080533
C20	H32	1.079385
C22	H33	1.093454
C23	H34	1.078800

Total SCF energy

	Value	Units
Total Energy	-2061.41634831	Eh
Nuclear Repulsion	2340.53432247	Eh
Electronic Energy	-4401.95067078	Eh
One Electron Energy	-7492.85450856	Eh
Two Electron Energy	3090.90383778	Eh
Potential Energy	-4117.27303241	Eh
Kinetic Energy	2055.85668410	Eh
Virial Ratio	2.00270431
Dispersion correction	-0.019394270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.20104	10.48580	0.28476
y	-8.44218	9.07409	0.63191
z	6.34120	-6.80911	-0.46791
μ [Debye]			2.12561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41634831	Eh
Final Single Point Energy	-2061.43574258
Nuclear Repulsion	2340.53432247	Eh
Dispersion correction	-0.019394270	Eh

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