tetraconazole_CONF490_water

Title:	tetraconazole_CONF490_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433108
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_CONF490_water
Cl	-2.040923	-0.385495	-2.276357
Cl	-4.738645	3.242492	0.562897
F	4.133307	1.243316	0.553576
F	3.513158	-0.483213	1.690100
F	5.913712	-0.791454	0.482403
F	5.024997	-0.392000	-1.472510
O	2.578066	-0.109933	-0.302882
N	-0.978792	-2.206744	0.589056
N	-2.158094	-2.002146	1.181340
N	-2.315718	-3.651726	-0.333021
C	0.195043	-0.158953	-0.126690
C	0.164055	-1.357154	0.828832
C	1.445967	0.681852	0.096983
C	-1.043525	0.688682	0.018991
C	-2.095029	0.657972	-0.893729
C	-1.196200	1.523288	1.124312
C	3.697369	-0.032521	0.421529
C	-3.233087	1.435719	-0.740412
C	-2.317980	2.311669	1.309113
C	-1.094084	-3.177786	-0.316758
C	-3.328603	2.262627	0.363998
C	4.775946	-0.888355	-0.240260
C	-2.919909	-2.890684	0.597997
H	0.247538	-0.544599	-1.147161
H	1.056262	-1.967491	0.700098
H	0.130512	-1.032857	1.868202
H	1.414308	1.576812	-0.524786
H	1.534662	0.994403	1.139087
H	-0.420679	1.563378	1.878773
H	-4.029814	1.391593	-1.469917
H	-2.398225	2.949306	2.177958
H	-0.267242	-3.511029	-0.924428
H	4.480517	-1.934390	-0.319721
H	-3.959284	-3.000789	0.864913

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	1.733035
Cl2	C21	1.728559
F3	C17	1.354710
F4	C17	1.358797
F5	C22	1.351349
F6	C22	1.351605
O7	C13	1.438215
O7	C17	1.335516
N8	N9	1.335445
N8	C20	1.332934
N8	C12	1.444090
N9	C23	1.307727
N10	C20	1.310448
N10	C23	1.345744
C11	C13	1.523743
C11	H24	1.092172
C11	C12	1.532863
C11	C14	1.507899
C12	H25	1.088631
C12	H26	1.089304
C13	H28	1.091575
C13	H27	1.090207
C14	C16	1.393417
C14	C15	1.392717
C15	C18	1.386929
C16	C19	1.383505
C16	H29	1.082706
C17	C22	1.527660
C18	C21	1.382976
C18	H30	1.081156
C19	H31	1.080700
C19	C21	1.384560
C20	H32	1.078880
C22	H33	1.089854
C23	H34	1.078734

Solvation input


CPCM Dielectric	-0.03489278Eh
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	-2061.43205722	Eh
Nuclear Repulsion	2314.48317076	Eh
Electronic Energy	-4375.91522799	Eh
One Electron Energy	-7440.32928829	Eh
Two Electron Energy	3064.41406030	Eh
Potential Energy	-4117.30568163	Eh
Kinetic Energy	2055.87362441	Eh
Virial Ratio	2.00270368
Dispersion correction	-0.019002513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.10053	11.09259	0.99207
y	-6.68485	6.94883	0.26398
z	4.99491	-4.58191	0.41300
μ [Debye]			2.81262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43205722	Eh
Final Single Point Energy	-2061.45105974
CPCM Dielectric	-0.03489278	Eh
Nuclear Repulsion	2314.48317076	Eh
Dispersion correction	-0.019002513	Eh

Report data

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