tetraconazole_CONF41_water

Title:	tetraconazole_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433117
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_CONF41_water
Cl	-0.977998	0.925887	-2.830885
Cl	-4.990610	2.690465	0.222927
F	3.357072	0.828730	-0.672769
F	3.967873	0.955703	1.390449
F	5.790801	-0.238788	-0.221485
F	4.325747	-1.746455	-0.816355
O	2.473661	-0.598056	0.809071
N	-0.904331	-2.154143	0.303768
N	-0.615969	-2.498031	1.562485
N	-2.818983	-2.695005	1.182749
C	0.347987	-0.081388	-0.247941
C	0.073549	-1.560022	-0.574195
C	1.235734	0.110580	0.979157
C	-0.955087	0.668035	-0.122804
C	-1.644695	1.131318	-1.243253
C	-1.575600	0.853216	1.111402
C	3.564341	0.077055	0.437278
C	-2.878422	1.755891	-1.153863
C	-2.807969	1.471247	1.235711
C	-2.218291	-2.258594	0.102678
C	-3.450189	1.919287	0.095606
C	4.696055	-0.917901	0.186254
C	-1.790008	-2.817253	2.041496
H	0.892827	0.314339	-1.106941
H	-0.311393	-1.645443	-1.589083
H	0.989995	-2.145999	-0.536115
H	1.401408	1.174051	1.161901
H	0.797714	-0.312262	1.879819
H	-1.100015	0.505313	2.018109
H	-3.382219	2.104410	-2.044363
H	-3.256138	1.593012	2.211520
H	-2.685961	-2.028143	-0.841832
H	4.935372	-1.500907	1.075391
H	-1.910535	-3.160793	3.056878

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	1.734146
Cl2	C21	1.727375
F3	C17	1.356532
F4	C17	1.357717
F5	C22	1.351264
F6	C22	1.352351
O7	C17	1.335510
O7	C13	1.436509
N8	N9	1.336331
N8	C20	1.333356
N8	C12	1.442237
N9	C23	1.307563
N10	C23	1.345801
N10	C20	1.310663
C11	H24	1.091481
C11	C13	1.526668
C11	C12	1.538869
C11	C14	1.508408
C12	H26	1.088436
C12	H25	1.088795
C13	H27	1.091702
C13	H28	1.087129
C14	C16	1.393769
C14	C15	1.394846
C15	C18	1.385700
C16	C19	1.384250
C16	H29	1.081358
C17	C22	1.527654
C18	C21	1.383759
C18	H30	1.080864
C19	C21	1.383122
C19	H31	1.080687
C20	H32	1.078852
C22	H33	1.089832
C23	H34	1.078678

Solvation input


CPCM Dielectric	-0.02860784Eh
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	-2061.43104255	Eh
Nuclear Repulsion	2344.19562377	Eh
Electronic Energy	-4405.62666632	Eh
One Electron Energy	-7499.91887260	Eh
Two Electron Energy	3094.29220628	Eh
Potential Energy	-4117.30608649	Eh
Kinetic Energy	2055.87504394	Eh
Virial Ratio	2.00270250
Dispersion correction	-0.019774885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.60450	11.76163	0.15713
y	-9.62111	9.75847	0.13735
z	8.82012	-8.63438	0.18574
μ [Debye]			0.71013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43104255	Eh
Final Single Point Energy	-2061.45081743
CPCM Dielectric	-0.02860784	Eh
Nuclear Repulsion	2344.19562377	Eh
Dispersion correction	-0.019774885	Eh

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