tetraconazole_CONF8_water

Title:	tetraconazole_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433082
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_CONF8_water
Cl	-1.533923	0.931780	-2.861066
Cl	-4.972968	2.566735	0.888425
F	3.948151	0.774816	1.464353
F	3.515326	-1.338215	1.550687
F	5.125952	0.436446	-1.009498
F	4.698025	-1.702768	-0.901683
O	2.628762	-0.120943	-0.099537
N	-0.849410	-2.038009	-0.050296
N	-0.573275	-2.337482	1.221960
N	-2.759287	-2.630797	0.804084
C	0.327334	0.084266	-0.573232
C	0.112400	-1.404369	-0.917165
C	1.388509	0.286557	0.499036
C	-0.979810	0.740481	-0.207557
C	-1.895916	1.141999	-1.178815
C	-1.361711	0.913828	1.121279
C	3.690647	-0.305793	0.685519
C	-3.121706	1.704041	-0.860461
C	-2.579140	1.470459	1.474065
C	-2.153822	-2.197593	-0.274454
C	-3.450036	1.864404	0.474166
C	4.929431	-0.596631	-0.160843
C	-1.745190	-2.690705	1.686108
H	0.711695	0.559717	-1.479398
H	-0.258003	-1.507177	-1.934885
H	1.050674	-1.954110	-0.867911
H	1.445777	1.340740	0.775201
H	1.185087	-0.303584	1.393844
H	-0.699904	0.609062	1.920245
H	-3.805102	2.008461	-1.640682
H	-2.838514	1.589977	2.516515
H	-2.609771	-2.011742	-1.234399
H	5.820421	-0.742962	0.450410
H	-1.873186	-3.015753	2.706682

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	1.733551
Cl2	C21	1.727484
F3	C17	1.356690
F4	C17	1.358362
F5	C22	1.351327
F6	C22	1.351270
O7	C13	1.436166
O7	C17	1.333447
N8	N9	1.335878
N8	C20	1.333118
N8	C12	1.441541
N9	C23	1.309040
N10	C23	1.345343
N10	C20	1.310533
C11	H24	1.093126
C11	C13	1.522095
C11	C12	1.542894
C11	C14	1.507634
C12	H26	1.088577
C12	H25	1.087898
C13	H28	1.091022
C13	H27	1.091260
C14	C16	1.393450
C14	C15	1.394206
C15	C18	1.385569
C16	C19	1.384352
C16	H29	1.081304
C17	C22	1.528235
C18	C21	1.383744
C18	H30	1.080947
C19	C21	1.383275
C19	H31	1.080861
C20	H32	1.078853
C22	H33	1.090370
C23	H34	1.078708

Solvation input


CPCM Dielectric	-0.02857191Eh
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	-2061.43105363	Eh
Nuclear Repulsion	2341.79070401	Eh
Electronic Energy	-4403.22175763	Eh
One Electron Energy	-7495.45266105	Eh
Two Electron Energy	3092.23090342	Eh
Potential Energy	-4117.30717853	Eh
Kinetic Energy	2055.87612490	Eh
Virial Ratio	2.00270198
Dispersion correction	-0.019697688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.99322	9.82237	0.82915
y	-6.23380	6.84661	0.61281
z	4.06850	-4.30685	-0.23835
μ [Debye]			2.68978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43105363	Eh
Final Single Point Energy	-2061.45075131
CPCM Dielectric	-0.02857191	Eh
Nuclear Repulsion	2341.79070401	Eh
Dispersion correction	-0.019697688	Eh

Report data

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