tetraconazole_CONF941_octanol

Title:	tetraconazole_CONF941_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206039
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_CONF941_octanol
Cl	-0.427930	0.500224	-2.144169
Cl	-3.415899	3.454766	1.150755
F	4.052862	0.090924	1.138126
F	3.767631	-0.847918	-0.784112
F	2.946143	1.554650	-1.853200
F	4.931653	1.581528	-0.946181
O	2.010649	0.080042	0.236149
N	-1.759837	-2.947938	0.398878
N	-2.852684	-2.801262	1.148465
N	-3.404638	-3.464301	-0.916427
C	0.118826	-1.358079	0.290603
C	-0.442453	-2.640651	0.906632
C	1.497779	-1.092808	0.878335
C	-0.786424	-0.164822	0.474159
C	-1.071579	0.732242	-0.552509
C	-1.346411	0.106876	1.720619
C	3.318459	0.166546	-0.002536
C	-1.877813	1.845267	-0.358460
C	-2.152622	1.207364	1.947783
C	-2.102207	-3.340044	-0.829677
C	-2.411850	2.070651	0.896794
C	3.608802	1.505894	-0.678873
C	-3.813081	-3.126704	0.321529
H	0.257740	-1.549509	-0.775064
H	0.225319	-3.472346	0.680378
H	-0.523043	-2.580522	1.990238
H	1.440424	-0.913141	1.954699
H	2.141159	-1.959238	0.711748
H	-1.150506	-0.555955	2.553624
H	-2.080409	2.523511	-1.175419
H	-2.570437	1.383123	2.929083
H	-1.383004	-3.525725	-1.611993
H	3.314288	2.350025	-0.056483
H	-4.849369	-3.117293	0.620923

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	1.732483
Cl2	C21	1.728695
F3	C17	1.358741
F4	C17	1.357112
F5	C22	1.349273
F6	C22	1.351706
O7	C13	1.432137
O7	C17	1.332224
N8	C12	1.444901
N8	C20	1.334283
N8	N9	1.333308
N9	C23	1.308472
N10	C23	1.346600
N10	C20	1.311218
C11	C12	1.529548
C11	C13	1.522271
C11	C14	1.508984
C11	H24	1.091599
C12	H25	1.090333
C12	H26	1.088261
C13	H27	1.092762
C13	H28	1.091966
C14	C16	1.393222
C14	C15	1.392869
C15	C18	1.387982
C16	C19	1.382987
C16	H29	1.082414
C17	C22	1.528262
C18	C21	1.382627
C18	H30	1.080963
C19	C21	1.384573
C19	H31	1.080930
C20	H32	1.078772
C22	H33	1.089342
C23	H34	1.078711

Solvation input


CPCM Dielectric	-0.03184647Eh
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	-2061.44053109	Eh
Nuclear Repulsion	2356.87493546	Eh
Electronic Energy	-4418.31546656	Eh
One Electron Energy	-7525.70886295	Eh
Two Electron Energy	3107.39339640	Eh
Potential Energy	-4117.31276558	Eh
Kinetic Energy	2055.87223449	Eh
Virial Ratio	2.00270848
Dispersion correction	-0.018688094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.11961	15.05110	0.93149
y	-18.24199	17.66314	-0.57884
z	10.95432	-9.40220	1.55211
μ [Debye]			4.83062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44053109	Eh
Final Single Point Energy	-2061.45921919
CPCM Dielectric	-0.03184647	Eh
Nuclear Repulsion	2356.87493546	Eh
Dispersion correction	-0.018688094	Eh

Report data

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