tetraconazole_CONF539_water

Title:	tetraconazole_CONF539_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205890
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_CONF539_water
Cl	-0.454083	0.309394	-2.089824
Cl	-3.397721	3.374236	1.144855
F	4.332004	-0.464735	0.501283
F	2.966497	-0.749175	-1.141559
F	2.445038	1.934809	-1.225012
F	4.562251	1.427159	-1.405377
O	2.189256	0.090280	0.783503
N	-1.671367	-2.838443	0.300398
N	-2.814133	-2.744100	0.983294
N	-3.229043	-3.038652	-1.201821
C	0.277825	-1.354649	0.443918
C	-0.382918	-2.647232	0.928538
C	1.582114	-1.139739	1.201275
C	-0.641514	-0.167950	0.585719
C	-1.017552	0.638400	-0.483921
C	-1.156065	0.163937	1.837173
C	3.213157	0.048461	-0.073829
C	-1.863134	1.728191	-0.326588
C	-1.999701	1.242236	2.029896
C	-1.934716	-2.999187	-0.995667
C	-2.345266	2.018739	0.935944
C	3.516902	1.468242	-0.548275
C	-3.712974	-2.874516	0.042104
H	0.525698	-1.499589	-0.607597
H	0.257634	-3.498627	0.698903
H	-0.548035	-2.645730	2.004056
H	1.405945	-1.035738	2.272029
H	2.250861	-1.992222	1.065732
H	-0.894120	-0.437205	2.699029
H	-2.136911	2.336763	-1.176694
H	-2.380615	1.467699	3.015849
H	-1.165854	-3.103919	-1.744912
H	3.748941	2.136888	0.280787
H	-4.767781	-2.856837	0.266232

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	1.733397
Cl2	C21	1.728779
F3	C17	1.358655
F4	C17	1.355401
F5	C22	1.350759
F6	C22	1.352430
O7	C13	1.433911
O7	C17	1.336091
N8	C12	1.446106
N8	N9	1.334602
N8	C20	1.332282
N9	C23	1.307961
N10	C23	1.344797
N10	C20	1.311236
C11	C12	1.530428
C11	C13	1.523465
C11	C14	1.507828
C11	H24	1.090015
C12	H25	1.089914
C12	H26	1.088120
C13	H28	1.091935
C13	H27	1.090122
C14	C16	1.393215
C14	C15	1.391307
C15	C18	1.388311
C16	C19	1.382604
C16	H29	1.082951
C17	C22	1.527461
C18	C21	1.382337
C18	H30	1.080738
C19	C21	1.385317
C19	H31	1.080755
C20	H32	1.078650
C22	H33	1.090080
C23	H34	1.078501

Solvation input


CPCM Dielectric	-0.03676372Eh
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	-2061.43098003	Eh
Nuclear Repulsion	2401.29758158	Eh
Electronic Energy	-4462.72856161	Eh
One Electron Energy	-7614.90603682	Eh
Two Electron Energy	3152.17747522	Eh
Potential Energy	-4117.31816571	Eh
Kinetic Energy	2055.88718568	Eh
Virial Ratio	2.00269655
Dispersion correction	-0.019931124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.36609	12.83848	1.47239
y	-17.36076	16.61943	-0.74133
z	12.60707	-10.59610	2.01097
μ [Debye]			6.60941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43098003	Eh
Final Single Point Energy	-2061.45091116
CPCM Dielectric	-0.03676372	Eh
Nuclear Repulsion	2401.29758158	Eh
Dispersion correction	-0.019931124	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License