tetraconazole_CONF280_water

Title:	tetraconazole_CONF280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433138
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_CONF280_water
Cl	-2.196725	-0.047154	-2.818285
Cl	-3.518233	3.529291	0.917735
F	3.515071	-1.259270	0.190081
F	4.310776	0.129673	-1.256113
F	5.154855	0.520921	1.318462
F	3.089853	0.843230	1.958483
O	2.208807	0.399550	-0.548747
N	-0.894781	-2.393383	0.600901
N	-1.718328	-3.081630	-0.191388
N	-2.704159	-2.646898	1.778576
C	0.172339	-0.856175	-0.978497
C	0.374661	-1.899085	0.123458
C	1.494993	-0.358125	-1.540004
C	-0.739829	0.262044	-0.535157
C	-1.842362	0.673755	-1.281690
C	-0.522873	0.923360	0.673852
C	3.447829	0.037012	-0.212649
C	-2.702375	1.673222	-0.849113
C	-1.356488	1.928281	1.130696
C	-1.498740	-2.131140	1.759259
C	-2.449411	2.290043	0.361905
C	3.939860	0.949826	0.909846
C	-2.780739	-3.212264	0.560364
H	-0.291169	-1.379792	-1.816467
H	0.955046	-2.735989	-0.263977
H	0.906561	-1.504125	0.986907
H	2.081223	-1.205241	-1.902765
H	1.315129	0.305680	-2.386166
H	0.323685	0.657139	1.291373
H	-3.554452	1.959698	-1.448884
H	-1.152669	2.415060	2.073712
H	-1.022428	-1.586415	2.558921
H	4.005542	1.992200	0.595731
H	-3.653040	-3.743633	0.213885

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	1.733899
Cl2	C21	1.728312
F3	C17	1.359066
F4	C17	1.357233
F5	C22	1.351717
F6	C22	1.354073
O7	C17	1.334006
O7	C13	1.437426
N8	C20	1.332416
N8	N9	1.334030
N8	C12	1.443525
N9	C23	1.308019
N10	C20	1.311264
N10	C23	1.345193
C11	H24	1.091425
C11	C13	1.520775
C11	C12	1.530654
C11	C14	1.509641
C12	H26	1.088327
C12	H25	1.089661
C13	H27	1.092184
C13	H28	1.090403
C14	C16	1.395031
C14	C15	1.393699
C15	C18	1.387689
C16	C19	1.383288
C16	H29	1.081141
C17	C22	1.528175
C18	C21	1.382398
C18	H30	1.080661
C19	H31	1.080636
C19	C21	1.384338
C20	H32	1.078452
C22	H33	1.090654
C23	H34	1.078568

Solvation input


CPCM Dielectric	-0.03145783Eh
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	-2061.43220276	Eh
Nuclear Repulsion	2364.79912933	Eh
Electronic Energy	-4426.23133209	Eh
One Electron Energy	-7541.06103810	Eh
Two Electron Energy	3114.82970602	Eh
Potential Energy	-4117.30119070	Eh
Kinetic Energy	2055.86898795	Eh
Virial Ratio	2.00270602
Dispersion correction	-0.019875599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.40204	8.86994	1.46789
y	-9.65967	10.51783	0.85816
z	0.43745	-1.00311	-0.56566
μ [Debye]			4.55480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43220276	Eh
Final Single Point Energy	-2061.45207835
CPCM Dielectric	-0.03145783	Eh
Nuclear Repulsion	2364.79912933	Eh
Dispersion correction	-0.019875599	Eh

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