tetraconazole_CONF394_water

Title:	tetraconazole_CONF394_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433118
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_CONF394_water
Cl	-2.166358	0.034465	-2.792572
Cl	-3.617598	3.565415	0.938575
F	3.557681	-1.113772	0.156002
F	4.300788	0.425149	-1.158627
F	5.132750	0.688755	1.407055
F	3.064784	0.734051	2.110568
O	2.185207	0.542990	-0.455455
N	-0.839130	-2.349907	0.617215
N	-1.583293	-3.105577	-0.192448
N	-2.670187	-2.709887	1.730732
C	0.182043	-0.741639	-0.921001
C	0.413166	-1.783551	0.176207
C	1.490514	-0.197147	-1.472616
C	-0.761897	0.350674	-0.479280
C	-1.854946	0.751699	-1.245030
C	-0.579041	1.005781	0.738403
C	3.436108	0.206704	-0.136746
C	-2.737985	1.735460	-0.823967
C	-1.437760	1.994046	1.185563
C	-1.503081	-2.112951	1.747460
C	-2.519160	2.346325	0.396624
C	3.872858	1.038289	1.067719
C	-2.662381	-3.296905	0.520696
H	-0.262846	-1.276306	-1.762046
H	1.043684	-2.586429	-0.204214
H	0.906295	-1.372506	1.055458
H	2.094742	-1.017462	-1.863225
H	1.292994	0.488090	-2.296332
H	0.258999	0.747849	1.371266
H	-3.580495	2.015202	-1.440241
H	-1.262217	2.475763	2.136874
H	-1.096906	-1.524598	2.555021
H	3.828363	2.108835	0.868878
H	-3.481362	-3.894286	0.152278

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	1.733865
Cl2	C21	1.728137
F3	C17	1.357991
F4	C17	1.356330
F5	C22	1.350796
F6	C22	1.353912
O7	C17	1.333948
O7	C13	1.437017
N8	C20	1.332078
N8	N9	1.334305
N8	C12	1.443431
N9	C23	1.307521
N10	C20	1.311011
N10	C23	1.344931
C11	H24	1.091399
C11	C13	1.520805
C11	C12	1.530642
C11	C14	1.509731
C12	H26	1.088677
C12	H25	1.089443
C13	H27	1.091139
C13	H28	1.089528
C14	C16	1.394759
C14	C15	1.393539
C15	C18	1.387385
C16	C19	1.383480
C16	H29	1.081367
C17	C22	1.527423
C18	C21	1.382347
C18	H30	1.080681
C19	H31	1.080675
C19	C21	1.384179
C20	H32	1.078560
C22	H33	1.089764
C23	H34	1.078576

Solvation input


CPCM Dielectric	-0.03123648Eh
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	-2061.43235672	Eh
Nuclear Repulsion	2361.98748529	Eh
Electronic Energy	-4423.41984200	Eh
One Electron Energy	-7535.35469691	Eh
Two Electron Energy	3111.93485490	Eh
Potential Energy	-4117.31901774	Eh
Kinetic Energy	2055.88666102	Eh
Virial Ratio	2.00269747
Dispersion correction	-0.019795417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.42988	8.76763	1.33775
y	-9.65425	10.65422	0.99997
z	0.54632	-0.97959	-0.43327
μ [Debye]			4.38580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43235672	Eh
Final Single Point Energy	-2061.45215213
CPCM Dielectric	-0.03123648	Eh
Nuclear Repulsion	2361.98748529	Eh
Dispersion correction	-0.019795417	Eh

Report data

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