tetraconazole_CONF1_octanol

Title:	tetraconazole_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433289
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF1_octanol
Cl	-1.055773	0.585725	-2.978866
Cl	-3.074879	3.493122	1.024452
F	3.967099	-0.859273	-0.749578
F	2.528324	0.621034	-1.377770
F	4.444486	0.575158	1.558999
F	2.986335	2.069206	0.913315
O	2.171272	-0.497877	0.530385
N	-1.559462	-2.703170	0.065899
N	-1.108181	-3.380104	1.124835
N	-3.228287	-2.742520	1.452658
C	0.225862	-1.203121	-0.831514
C	-0.713097	-2.400230	-1.062038
C	1.373040	-1.604168	0.093844
C	-0.556987	-0.002250	-0.369113
C	-1.191270	0.851805	-1.269395
C	-0.746108	0.266221	0.984796
C	3.079485	0.050547	-0.273539
C	-1.964986	1.926845	-0.859337
C	-1.512462	1.329441	1.428630
C	-2.821525	-2.323830	0.278239
C	-2.114644	2.156229	0.496364
C	3.855943	1.132407	0.476746
C	-2.142771	-3.381777	1.927534
H	0.648128	-0.997829	-1.815945
H	-1.363188	-2.189290	-1.909384
H	-0.139886	-3.292827	-1.313451
H	1.013521	-2.053145	1.017339
H	1.986562	-2.357968	-0.404091
H	-0.290854	-0.368560	1.732953
H	-2.441356	2.569062	-1.586884
H	-1.634084	1.504439	2.488369
H	-3.395573	-1.762139	-0.442177
H	4.615342	1.601900	-0.150664
H	-2.113239	-3.865045	2.891744

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	1.735353
Cl2	C21	1.728644
F3	C17	1.357293
F4	C17	1.359618
F5	C22	1.352102
F6	C22	1.350705
O7	C13	1.432348
O7	C17	1.331132
N8	C12	1.442341
N8	N9	1.335380
N8	C20	1.334837
N9	C23	1.309467
N10	C23	1.346292
N10	C20	1.311494
C11	C12	1.538784
C11	H24	1.090668
C11	C13	1.527463
C11	C14	1.506240
C12	H26	1.090187
C12	H25	1.088627
C13	H28	1.092045
C13	H27	1.087969
C14	C16	1.393167
C14	C15	1.393640
C15	C18	1.386541
C16	C19	1.383735
C16	H29	1.081639
C17	C22	1.528475
C18	C21	1.383091
C18	H30	1.081062
C19	C21	1.383951
C19	H31	1.080955
C20	H32	1.078901
C22	H33	1.091217
C23	H34	1.078944

Solvation input


CPCM Dielectric	-0.02661604Eh
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	-2061.44019512	Eh
Nuclear Repulsion	2398.59079672	Eh
Electronic Energy	-4460.03099185	Eh
One Electron Energy	-7609.32010662	Eh
Two Electron Energy	3149.28911478	Eh
Potential Energy	-4117.29471722	Eh
Kinetic Energy	2055.85452209	Eh
Virial Ratio	2.00271696
Dispersion correction	-0.020168434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.32744	10.96581	0.63836
y	-18.37373	17.84463	-0.52910
z	2.84975	-4.24878	-1.39903
μ [Debye]			4.13365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44019512	Eh
Final Single Point Energy	-2061.46036356
CPCM Dielectric	-0.02661604	Eh
Nuclear Repulsion	2398.59079672	Eh
Dispersion correction	-0.020168434	Eh

Report data

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