tetraconazole_CONF324_water

Title:	tetraconazole_CONF324_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205940
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_CONF324_water
Cl	-2.134621	-0.397118	-2.138262
Cl	-4.841654	3.204021	0.725616
F	4.143445	1.456361	0.565223
F	3.496956	-0.331534	1.586214
F	4.376982	-1.877112	-0.500541
F	5.904604	-0.587825	0.380739
O	2.582876	0.173529	-0.387788
N	-0.818377	-2.138499	0.487134
N	-2.046324	-1.999237	0.992144
N	-1.987895	-3.699309	-0.472444
C	0.208235	0.019540	-0.144226
C	0.247119	-1.208210	0.774235
C	1.433135	0.898017	0.080546
C	-1.059452	0.813208	0.050321
C	-2.160082	0.696947	-0.795743
C	-1.188739	1.683710	1.130586
C	3.696425	0.194661	0.349942
C	-3.323897	1.425156	-0.602630
C	-2.336478	2.423930	1.354169
C	-0.805210	-3.141620	-0.390294
C	-3.396818	2.289174	0.475055
C	4.784592	-0.594372	-0.375714
C	-2.705026	-2.953543	0.387916
H	0.255047	-0.329572	-1.178275
H	1.184783	-1.747324	0.646980
H	0.174223	-0.916986	1.821607
H	1.350207	1.816269	-0.501201
H	1.543296	1.171445	1.131166
H	-0.374479	1.794020	1.834984
H	-4.158597	1.314521	-1.280519
H	-2.396799	3.091410	2.201926
H	0.081998	-3.436352	-0.928684
H	5.003656	-0.179775	-1.359669
H	-3.751176	-3.126444	0.586476

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	1.732046
Cl2	C21	1.728374
F3	C17	1.355751
F4	C17	1.358322
F5	C22	1.351721
F6	C22	1.351551
O7	C13	1.437402
O7	C17	1.335920
N8	C12	1.443311
N8	N9	1.335022
N8	C20	1.332781
N9	C23	1.307547
N10	C23	1.345609
N10	C20	1.310156
C11	C12	1.533771
C11	C13	1.524016
C11	C14	1.508240
C11	H24	1.092395
C12	H26	1.089547
C12	H25	1.089060
C13	H28	1.091192
C13	H27	1.090180
C14	C16	1.393363
C14	C15	1.393100
C15	C18	1.386379
C16	C19	1.383915
C16	H29	1.082296
C17	C22	1.527500
C18	C21	1.383203
C18	H30	1.080971
C19	C21	1.383951
C19	H31	1.080676
C20	H32	1.078828
C22	H33	1.089976
C23	H34	1.078773

Solvation input


CPCM Dielectric	-0.03314440Eh
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	-2061.43199480	Eh
Nuclear Repulsion	2325.93782064	Eh
Electronic Energy	-4387.36981544	Eh
One Electron Energy	-7463.49295439	Eh
Two Electron Energy	3076.12313895	Eh
Potential Energy	-4117.30886435	Eh
Kinetic Energy	2055.87686955	Eh
Virial Ratio	2.00270207
Dispersion correction	-0.019083679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.10248	9.46139	1.35891
y	-3.05027	4.55877	1.50849
z	2.51737	-2.71099	-0.19362
μ [Debye]			5.18407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4319948	Eh
Final Single Point Energy	-2061.45107848
CPCM Dielectric	-0.0331444	Eh
Nuclear Repulsion	2325.93782064	Eh
Dispersion correction	-0.019083679	Eh

Report data

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