tetraconazole_CONF510_octanol

Title:	tetraconazole_CONF510_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206086
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_CONF510_octanol
Cl	-1.707986	-0.182866	-2.743163
Cl	-4.818175	3.118221	0.074347
F	4.252114	1.434350	-0.070650
F	3.409517	0.223470	1.504631
F	4.207874	-2.063624	0.203115
F	5.817866	-0.664290	0.675256
O	2.626506	-0.009930	-0.575227
N	-0.800485	-1.946255	0.967616
N	-1.042183	-2.860081	0.028091
N	-2.674118	-2.861625	1.560002
C	0.247289	-0.134903	-0.311088
C	0.354562	-1.086125	0.885239
C	1.450655	0.796110	-0.399107
C	-1.019165	0.682926	-0.253209
C	-1.959232	0.710826	-1.280827
C	-1.296371	1.455330	0.873792
C	3.701860	0.219491	0.179207
C	-3.127957	1.453997	-1.191848
C	-2.450021	2.208822	0.992773
C	-1.781983	-1.951800	1.871059
C	-3.362683	2.195512	-0.048541
C	4.740755	-0.862269	-0.114970
C	-2.172890	-3.385668	0.425329
H	0.239214	-0.750207	-1.212108
H	1.239818	-1.713761	0.794477
H	0.430477	-0.547459	1.829483
H	1.358051	1.448198	-1.268391
H	1.524844	1.431749	0.485931
H	-0.593605	1.474949	1.697822
H	-3.841866	1.449774	-2.003671
H	-2.630191	2.792218	1.884773
H	-1.799781	-1.293329	2.725699
H	5.048682	-0.864232	-1.161141
H	-2.653755	-4.181130	-0.122757

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	1.732119
Cl2	C21	1.727701
F3	C17	1.356868
F4	C17	1.357287
F5	C22	1.352181
F6	C22	1.350489
O7	C13	1.436435
O7	C17	1.333488
N8	C12	1.442478
N8	C20	1.334008
N8	N9	1.332743
N9	C23	1.308640
N10	C23	1.346601
N10	C20	1.311657
C11	C12	1.532165
C11	C13	1.524015
C11	C14	1.508675
C11	H24	1.091101
C12	H26	1.089734
C12	H25	1.088964
C13	H28	1.092169
C13	H27	1.090619
C14	C16	1.394124
C14	C15	1.393019
C15	C18	1.387854
C16	C19	1.383046
C16	H29	1.083185
C17	C22	1.528413
C18	C21	1.382784
C18	H30	1.081083
C19	C21	1.384725
C19	H31	1.080961
C20	H32	1.079032
C22	H33	1.090549
C23	H34	1.079069

Solvation input


CPCM Dielectric	-0.02882602Eh
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	-2061.44200482	Eh
Nuclear Repulsion	2317.92168185	Eh
Electronic Energy	-4379.36368667	Eh
One Electron Energy	-7447.38677367	Eh
Two Electron Energy	3068.02308701	Eh
Potential Energy	-4117.29803241	Eh
Kinetic Energy	2055.85602760	Eh
Virial Ratio	2.00271711
Dispersion correction	-0.018852783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.20527	10.00400	0.79873
y	-3.73005	5.26675	1.53671
z	4.87883	-4.80280	0.07602
μ [Debye]			4.40635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44200482	Eh
Final Single Point Energy	-2061.4608576
CPCM Dielectric	-0.02882602	Eh
Nuclear Repulsion	2317.92168185	Eh
Dispersion correction	-0.018852783	Eh

Report data

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