tetraconazole_CONF42_octanol

Title:	tetraconazole_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206108
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_CONF42_octanol
Cl	-1.525746	0.809200	-2.928013
Cl	-3.217400	3.309289	1.481980
F	3.791994	-1.179531	0.951406
F	4.058567	-0.729788	-1.143635
F	3.480120	1.479413	1.518702
F	3.679475	1.965275	-0.601129
O	2.122035	-0.204274	-0.169739
N	-1.555077	-2.640892	-0.128211
N	-0.980331	-3.244057	0.914338
N	-3.133717	-2.817876	1.349322
C	0.095621	-1.036385	-1.077614
C	-0.804004	-2.263727	-1.299486
C	1.360849	-1.410058	-0.322577
C	-0.692885	0.082258	-0.441701
C	-1.477456	0.949888	-1.199140
C	-0.730784	0.250893	0.940425
C	3.439534	-0.291858	-0.013260
C	-2.254437	1.944966	-0.625909
C	-1.498009	1.230663	1.545153
C	-2.835713	-2.384207	0.148637
C	-2.254426	2.075033	0.751060
C	4.024714	1.072468	0.351762
C	-1.964054	-3.331442	1.774705
H	0.414537	-0.727181	-2.075938
H	-1.522867	-2.048469	-2.088073
H	-0.213984	-3.118880	-1.629896
H	1.159186	-1.842924	0.657441
H	1.904638	-2.154017	-0.908965
H	-0.150692	-0.398994	1.581435
H	-2.847663	2.602760	-1.245793
H	-1.500683	1.329864	2.621657
H	-3.501341	-1.896272	-0.546240
H	5.111226	1.040227	0.446564
H	-1.835166	-3.788180	2.743609

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	1.735260
Cl2	C21	1.727701
F3	C17	1.357487
F4	C17	1.361151
F5	C22	1.350532
F6	C22	1.350665
O7	C13	1.434112
O7	C17	1.329647
N8	C12	1.441613
N8	C20	1.335126
N8	N9	1.334560
N9	C23	1.309801
N10	C23	1.346407
N10	C20	1.310923
C11	C12	1.537830
C11	C13	1.520038
C11	C14	1.509135
C11	H24	1.092687
C12	H26	1.090221
C12	H25	1.088563
C13	H28	1.092260
C13	H27	1.090173
C14	C15	1.393574
C14	C16	1.392891
C15	C18	1.386533
C16	C19	1.383575
C16	H29	1.081552
C17	C22	1.528745
C18	C21	1.383098
C18	H30	1.081141
C19	C21	1.384092
C19	H31	1.081068
C20	H32	1.078886
C22	H33	1.091117
C23	H34	1.078887

Solvation input


CPCM Dielectric	-0.02663734Eh
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	-2061.44173112	Eh
Nuclear Repulsion	2366.42537469	Eh
Electronic Energy	-4427.86710581	Eh
One Electron Energy	-7545.07763408	Eh
Two Electron Energy	3117.21052827	Eh
Potential Energy	-4117.30133488	Eh
Kinetic Energy	2055.85960375	Eh
Virial Ratio	2.00271523
Dispersion correction	-0.019365832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.35412	11.03644	0.68232
y	-17.33976	16.63278	-0.70699
z	0.90761	-2.03320	-1.12559
μ [Debye]			3.79771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44173112	Eh
Final Single Point Energy	-2061.46109696
CPCM Dielectric	-0.02663734	Eh
Nuclear Repulsion	2366.42537469	Eh
Dispersion correction	-0.019365832	Eh

Report data

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