tetraconazole_CONF211_water

Title:	tetraconazole_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205984
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_CONF211_water
Cl	-1.568576	0.189473	-2.661277
Cl	-4.806138	2.940715	0.564592
F	4.177165	1.290528	0.920596
F	3.360970	-0.527868	1.750419
F	5.343271	-0.127606	-1.112578
F	4.472252	-1.972054	-0.330521
O	2.737029	0.098501	-0.301258
N	-0.869135	-2.066600	0.623127
N	-1.205159	-2.693382	-0.506033
N	-2.923071	-2.703278	0.939261
C	0.342478	-0.103666	-0.205785
C	0.360481	-1.319552	0.730888
C	1.534625	0.812424	0.038214
C	-0.939946	0.675171	-0.052782
C	-1.862316	0.840347	-1.083420
C	-1.264866	1.240013	1.179854
C	3.736560	0.053862	0.580289
C	-3.050719	1.534409	-0.905951
C	-2.440756	1.937318	1.389972
C	-1.904564	-2.064597	1.462008
C	-3.327174	2.076860	0.335254
C	4.909989	-0.740230	0.011025
C	-2.437472	-3.057599	-0.264398
H	0.416970	-0.474012	-1.228762
H	1.191990	-1.978679	0.488060
H	0.466390	-1.021428	1.773595
H	1.477501	1.684774	-0.612548
H	1.556388	1.167554	1.070335
H	-0.583964	1.130856	2.015397
H	-3.746190	1.646319	-1.725836
H	-2.657187	2.360557	2.360533
H	-1.866920	-1.610628	2.439653
H	5.733059	-0.826455	0.720750
H	-3.011744	-3.613914	-0.988347

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	1.731922
Cl2	C21	1.728056
F3	C17	1.356202
F4	C17	1.359662
F5	C22	1.351120
F6	C22	1.351169
O7	C13	1.438994
O7	C17	1.333484
N8	C12	1.442792
N8	N9	1.334455
N8	C20	1.332606
N9	C23	1.307531
N10	C23	1.345416
N10	C20	1.310929
C11	C12	1.534946
C11	C13	1.523145
C11	C14	1.508180
C11	H24	1.090499
C12	H26	1.089648
C12	H25	1.088495
C13	H28	1.091726
C13	H27	1.089839
C14	C16	1.394278
C14	C15	1.392934
C15	C18	1.387631
C16	C19	1.383149
C16	H29	1.083363
C17	C22	1.526951
C18	C21	1.382487
C18	H30	1.080933
C19	C21	1.384788
C19	H31	1.080723
C20	H32	1.078561
C22	H33	1.090224
C23	H34	1.078599

Solvation input


CPCM Dielectric	-0.03454359Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43141995	Eh
Nuclear Repulsion	2336.14101003	Eh
Electronic Energy	-4397.57242998	Eh
One Electron Energy	-7484.08460376	Eh
Two Electron Energy	3086.51217378	Eh
Potential Energy	-4117.31695626	Eh
Kinetic Energy	2055.88553631	Eh
Virial Ratio	2.00269756
Dispersion correction	-0.019561585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.47266	9.83487	1.36222
y	-4.48179	5.68272	1.20093
z	7.55834	-5.78156	1.77677
μ [Debye]			6.45776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43141995	Eh
Final Single Point Energy	-2061.45098153
CPCM Dielectric	-0.03454359	Eh
Nuclear Repulsion	2336.14101003	Eh
Dispersion correction	-0.019561585	Eh

Report data

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