tetraconazole_CONF120_octanol

Title:	tetraconazole_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206208
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_CONF120_octanol
Cl	-1.082628	0.652912	-2.730792
Cl	-4.828322	3.030292	0.245541
F	3.984214	1.424419	-0.426336
F	3.791564	0.557382	1.540845
F	4.770731	-1.034964	-1.425785
F	4.595525	-1.879048	0.582110
O	2.528937	-0.239864	-0.120119
N	-1.009826	-2.303992	0.887278
N	-1.779487	-2.474265	1.962825
N	-2.637133	-3.567892	0.209400
C	0.152146	-0.360591	-0.089221
C	0.188815	-1.493605	0.938667
C	1.354433	0.560928	0.070771
C	-1.103489	0.475108	-0.014944
C	-1.727975	0.978834	-1.154872
C	-1.671280	0.810829	1.212010
C	3.716608	0.260972	0.218099
C	-2.870994	1.761008	-1.090907
C	-2.808289	1.593422	1.311088
C	-1.532123	-2.958973	-0.151024
C	-3.402566	2.058978	0.150839
C	4.824221	-0.740014	-0.108339
C	-2.740946	-3.239041	1.510439
H	0.217252	-0.811447	-1.082357
H	1.054747	-2.128806	0.756560
H	0.272331	-1.121250	1.958363
H	1.317996	1.353513	-0.679405
H	1.349545	1.024040	1.060943
H	-1.222016	0.456010	2.129846
H	-3.334672	2.128931	-1.995567
H	-3.221139	1.830052	2.281651
H	-1.082453	-2.972171	-1.131920
H	5.813545	-0.352897	0.140380
H	-3.547669	-3.573131	2.144406

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	1.733846
Cl2	C21	1.727773
F3	C17	1.356657
F4	C17	1.357621
F5	C22	1.351118
F6	C22	1.351451
O7	C13	1.434283
O7	C17	1.332588
N8	C12	1.447794
N8	C20	1.334116
N8	N9	1.333481
N9	C23	1.309175
N10	C23	1.345965
N10	C20	1.312149
C11	C12	1.530235
C11	C13	1.523249
C11	C14	1.510142
C11	H24	1.092625
C12	H25	1.089257
C12	H26	1.088762
C13	H28	1.093132
C13	H27	1.091917
C14	C15	1.393972
C14	C16	1.393022
C15	C18	1.386499
C16	C19	1.383856
C16	H29	1.081738
C17	C22	1.528182
C18	C21	1.383217
C18	H30	1.081099
C19	C21	1.384227
C19	H31	1.080940
C20	H32	1.079136
C22	H33	1.091092
C23	H34	1.079042

Solvation input


CPCM Dielectric	-0.02679891Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44111419	Eh
Nuclear Repulsion	2304.27445009	Eh
Electronic Energy	-4365.71556427	Eh
One Electron Energy	-7419.98001911	Eh
Two Electron Energy	3054.26445484	Eh
Potential Energy	-4117.28900835	Eh
Kinetic Energy	2055.84789416	Eh
Virial Ratio	2.00272064
Dispersion correction	-0.018181428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.03419	11.43777	1.40357
y	-7.87311	8.92132	1.04821
z	8.36678	-7.98730	0.37948
μ [Debye]			4.55597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44111419	Eh
Final Single Point Energy	-2061.45929561
CPCM Dielectric	-0.02679891	Eh
Nuclear Repulsion	2304.27445009	Eh
Dispersion correction	-0.018181428	Eh

Report data

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