tetraconazole_CONF558_octanol

Title:	tetraconazole_CONF558_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206076
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_CONF558_octanol
Cl	-1.128444	-0.274202	-2.367186
Cl	-2.748166	3.706008	0.803612
F	2.949828	0.940641	1.353785
F	4.247897	-0.584787	0.551944
F	4.742240	1.888276	-0.441782
F	2.683333	2.054089	-1.152601
O	2.153730	-0.440553	-0.209724
N	-1.888170	-2.946449	0.476251
N	-2.048265	-3.653408	-0.642619
N	-4.024303	-2.921326	0.109577
C	0.117691	-1.567539	0.189810
C	-0.570500	-2.672321	0.993939
C	1.565669	-1.436219	0.634163
C	-0.615085	-0.253698	0.307787
C	-1.195619	0.402068	-0.773464
C	-0.730548	0.362731	1.552323
C	3.215446	0.235711	0.225982
C	-1.852813	1.616829	-0.634402
C	-1.381791	1.569831	1.726946
C	-3.071385	-2.508002	0.909551
C	-1.936889	2.190623	0.620384
C	3.677531	1.181344	-0.881980
C	-3.342876	-3.613983	-0.822651
H	0.129127	-1.894517	-0.851164
H	0.008793	-3.593628	0.943900
H	-0.668618	-2.408023	2.046123
H	1.635281	-1.162201	1.689335
H	2.087911	-2.385419	0.496446
H	-0.299101	-0.109676	2.426632
H	-2.290261	2.103841	-1.494625
H	-1.449242	2.016415	2.709086
H	-3.188695	-1.911498	1.800524
H	3.948446	0.642439	-1.790348
H	-3.816418	-4.109263	-1.655641

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	1.732571
Cl2	C21	1.728622
F3	C17	1.356252
F4	C17	1.358464
F5	C22	1.351715
F6	C22	1.350314
O7	C13	1.431542
O7	C17	1.332071
N8	C12	1.442013
N8	C20	1.334160
N8	N9	1.333151
N9	C23	1.307663
N10	C23	1.346538
N10	C20	1.311048
C11	C12	1.529959
C11	C13	1.520307
C11	C14	1.508992
C11	H24	1.091179
C12	H25	1.089445
C12	H26	1.089299
C13	H27	1.092392
C13	H28	1.092100
C14	C16	1.393623
C14	C15	1.391457
C15	C18	1.388123
C16	C19	1.382643
C16	H29	1.083389
C17	C22	1.528177
C18	C21	1.382316
C18	H30	1.080983
C19	C21	1.384917
C19	H31	1.081012
C20	H32	1.078616
C22	H33	1.090388
C23	H34	1.078618

Solvation input


CPCM Dielectric	-0.03190386Eh
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	-2061.44282047	Eh
Nuclear Repulsion	2371.31262231	Eh
Electronic Energy	-4432.75544278	Eh
One Electron Energy	-7554.66885064	Eh
Two Electron Energy	3121.91340786	Eh
Potential Energy	-4117.31747388	Eh
Kinetic Energy	2055.87465341	Eh
Virial Ratio	2.00270842
Dispersion correction	-0.019102856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.86888	12.91553	1.04665
y	-20.62490	19.53530	-1.08960
z	7.72216	-6.42463	1.29753
μ [Debye]			5.06213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44282047	Eh
Final Single Point Energy	-2061.46192333
CPCM Dielectric	-0.03190386	Eh
Nuclear Repulsion	2371.31262231	Eh
Dispersion correction	-0.019102856	Eh

Report data

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