tetraconazole_CONF139_octanol

Title:	tetraconazole_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206202
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_CONF139_octanol
Cl	-1.839093	-0.499117	-2.236780
Cl	-4.675098	3.385067	0.081876
F	4.050662	1.373124	-0.706378
F	4.070006	0.898397	1.399083
F	4.645675	-1.260417	-1.305530
F	4.693240	-1.712572	0.832107
O	2.600477	-0.136128	0.071130
N	-0.926929	-2.165280	0.813465
N	-2.195766	-1.904490	1.130438
N	-2.047927	-3.848131	0.028954
C	0.232671	-0.124209	0.050964
C	0.138714	-1.236690	1.102629
C	1.474408	0.731049	0.267537
C	-1.004060	0.739154	0.040550
C	-1.979414	0.652269	-0.949881
C	-1.229778	1.657165	1.063958
C	3.831112	0.363688	0.173922
C	-3.108418	1.457486	-0.949627
C	-2.346499	2.473240	1.096430
C	-0.853463	-3.322987	0.152388
C	-3.276926	2.368799	0.076850
C	4.865835	-0.731561	-0.081642
C	-2.830771	-2.939401	0.642573
H	0.346402	-0.597822	-0.926150
H	1.065868	-1.807431	1.131156
H	-0.024827	-0.824914	2.098856
H	1.488511	1.545624	-0.458739
H	1.503687	1.158327	1.272146
H	-0.518427	1.745465	1.875406
H	-3.844365	1.369145	-1.736607
H	-2.483996	3.175905	1.906315
H	0.076576	-3.736440	-0.206050
H	5.887828	-0.353464	-0.024963
H	-3.900057	-3.047232	0.738609

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	1.732481
Cl2	C21	1.728500
F3	C17	1.357237
F4	C17	1.357941
F5	C22	1.351318
F6	C22	1.351706
O7	C13	1.434783
O7	C17	1.332233
N8	C12	1.442737
N8	C20	1.335180
N8	N9	1.333578
N9	C23	1.308543
N10	C23	1.347280
N10	C20	1.310632
C11	C12	1.533767
C11	C13	1.523247
C11	C14	1.508313
C11	H24	1.091786
C12	H26	1.090309
C12	H25	1.089116
C13	H28	1.092091
C13	H27	1.091425
C14	C16	1.393218
C14	C15	1.392773
C15	C18	1.386732
C16	C19	1.383510
C16	H29	1.082712
C17	C22	1.528246
C18	C21	1.382947
C18	H30	1.081092
C19	C21	1.384249
C19	H31	1.080998
C20	H32	1.079071
C22	H33	1.091164
C23	H34	1.078992

Solvation input


CPCM Dielectric	-0.02885750Eh
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	-2061.44242443	Eh
Nuclear Repulsion	2314.67810438	Eh
Electronic Energy	-4376.12052881	Eh
One Electron Energy	-7441.28810681	Eh
Two Electron Energy	3065.16757800	Eh
Potential Energy	-4117.29483483	Eh
Kinetic Energy	2055.85241040	Eh
Virial Ratio	2.00271907
Dispersion correction	-0.018460262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.76328	9.55493	1.79164
y	-4.55293	5.80801	1.25508
z	8.07879	-7.27839	0.80040
μ [Debye]			5.92072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44242443	Eh
Final Single Point Energy	-2061.46088469
CPCM Dielectric	-0.0288575	Eh
Nuclear Repulsion	2314.67810438	Eh
Dispersion correction	-0.018460262	Eh

Report data

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