tetraconazole_CONF283_water

Title:	tetraconazole_CONF283_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205952
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_CONF283_water
Cl	-1.315331	-0.251613	-2.345401
Cl	-4.855740	2.920985	0.081642
F	3.041001	-0.046900	-1.446153
F	4.207934	1.437014	-0.401779
F	4.152608	-2.036106	0.078286
F	5.350579	-0.550991	1.142944
O	2.763706	0.200173	0.762019
N	-0.828791	-2.060870	0.939716
N	-1.986465	-1.961067	1.597405
N	-2.176357	-3.405575	-0.109487
C	0.394219	-0.041219	0.255416
C	0.302021	-1.212400	1.241317
C	1.523328	0.913145	0.636284
C	-0.914957	0.702569	0.178016
C	-1.749059	0.662004	-0.936571
C	-1.362905	1.440631	1.271753
C	3.630936	0.217707	-0.252997
C	-2.960208	1.337330	-0.979458
C	-2.562998	2.127280	1.261677
C	-0.962972	-2.911507	-0.077232
C	-3.352395	2.069881	0.125534
C	4.730179	-0.818027	-0.027106
C	-2.754601	-2.786603	0.935798
H	0.623189	-0.451405	-0.728627
H	1.206180	-1.818083	1.201432
H	0.185463	-0.864676	2.266603
H	1.594724	1.726684	-0.087227
H	1.354245	1.360580	1.614728
H	-0.763789	1.481529	2.172404
H	-3.583242	1.288845	-1.861326
H	-2.874098	2.692977	2.128311
H	-0.156482	-3.156241	-0.750392
H	5.459927	-0.826342	-0.837051
H	-3.779934	-2.954642	1.225427

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	1.734249
Cl2	C21	1.728106
F3	C17	1.357078
F4	C17	1.357119
F5	C22	1.352188
F6	C22	1.351008
O7	C13	1.436202
O7	C17	1.335160
N8	C12	1.445545
N8	N9	1.335187
N8	C20	1.332581
N9	C23	1.307389
N10	C23	1.345404
N10	C20	1.310514
C11	C12	1.533677
C11	C13	1.526682
C11	C14	1.507698
C11	H24	1.090422
C12	H25	1.089012
C12	H26	1.088903
C13	H27	1.091060
C13	H28	1.089100
C14	C16	1.393432
C14	C15	1.392722
C15	C18	1.387367
C16	C19	1.382683
C16	H29	1.082490
C17	C22	1.527124
C18	C21	1.382552
C18	H30	1.080839
C19	C21	1.384653
C19	H31	1.080671
C20	H32	1.078640
C22	H33	1.090235
C23	H34	1.078624

Solvation input


CPCM Dielectric	-0.03176709Eh
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	-2061.43009898	Eh
Nuclear Repulsion	2351.46257032	Eh
Electronic Energy	-4412.89266930	Eh
One Electron Energy	-7514.78578936	Eh
Two Electron Energy	3101.89312006	Eh
Potential Energy	-4117.31789255	Eh
Kinetic Energy	2055.88779357	Eh
Virial Ratio	2.00269582
Dispersion correction	-0.019590259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.91887	9.51651	1.59764
y	-3.83162	4.94562	1.11400
z	9.55262	-9.24094	0.31167
μ [Debye]			5.01359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43009898	Eh
Final Single Point Energy	-2061.44968924
CPCM Dielectric	-0.03176709	Eh
Nuclear Repulsion	2351.46257032	Eh
Dispersion correction	-0.019590259	Eh

Report data

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