tetraconazole_CONF569_water

Title:	tetraconazole_CONF569_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205883
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_CONF569_water
Cl	-0.722780	0.685493	-2.715787
Cl	-1.877143	4.877139	0.381693
F	2.230000	0.403906	1.845638
F	3.240937	-1.331025	1.052427
F	2.760756	1.805789	-0.443932
F	3.769568	0.060095	-1.285251
O	1.448011	-0.546327	-0.019667
N	-1.772236	-3.264099	0.443013
N	-1.649890	-3.939094	-0.701729
N	-1.192635	-5.269190	1.047531
C	-0.858668	-1.046638	-0.123914
C	-2.026285	-1.841736	0.465935
C	0.451376	-1.383978	0.576721
C	-1.128223	0.435089	-0.033727
C	-1.075759	1.289951	-1.131183
C	-1.400759	1.015403	1.203111
C	2.532448	-0.231174	0.684018
C	-1.308498	2.652999	-1.018239
C	-1.633106	2.370859	1.352079
C	-1.486724	-4.063603	1.469917
C	-1.587736	3.179619	0.229230
C	3.443751	0.683578	-0.131314
C	-1.305084	-5.130241	-0.285216
H	-0.762356	-1.337247	-1.170849
H	-2.214543	-1.571726	1.504332
H	-2.936184	-1.634282	-0.095618
H	0.370158	-1.210104	1.652697
H	0.725567	-2.428670	0.418085
H	-1.432416	0.395258	2.090305
H	-1.266247	3.289881	-1.890512
H	-1.843033	2.783791	2.328436
H	-1.514720	-3.730408	2.495218
H	4.352315	0.945672	0.411492
H	-1.133905	-5.939749	-0.976728

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	1.732320
Cl2	C21	1.728750
F3	C17	1.357999
F4	C17	1.359174
F5	C22	1.350396
F6	C22	1.351465
O7	C13	1.431998
O7	C17	1.330600
N8	C12	1.445055
N8	N9	1.334549
N8	C20	1.332387
N9	C23	1.308131
N10	C23	1.344681
N10	C20	1.310854
C11	C12	1.530827
C11	C13	1.523451
C11	C14	1.508744
C11	H24	1.090781
C12	H25	1.089319
C12	H26	1.089172
C13	H27	1.092956
C13	H28	1.091663
C14	C16	1.393129
C14	C15	1.392103
C15	C18	1.387380
C16	C19	1.383271
C16	H29	1.082911
C17	C22	1.527092
C18	C21	1.382563
C18	H30	1.080863
C19	C21	1.384536
C19	H31	1.080673
C20	H32	1.078446
C22	H33	1.090330
C23	H34	1.078329

Solvation input


CPCM Dielectric	-0.03533437Eh
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	-2061.43172964	Eh
Nuclear Repulsion	2361.23456929	Eh
Electronic Energy	-4422.66629893	Eh
One Electron Energy	-7534.49923402	Eh
Two Electron Energy	3111.83293509	Eh
Potential Energy	-4117.32234229	Eh
Kinetic Energy	2055.89061266	Eh
Virial Ratio	2.00269524
Dispersion correction	-0.018350500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.79426	14.19069	-0.60357
y	-18.16486	18.72454	0.55967
z	8.44351	-6.59507	1.84845
μ [Debye]			5.14316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43172964	Eh
Final Single Point Energy	-2061.45008014
CPCM Dielectric	-0.03533437	Eh
Nuclear Repulsion	2361.23456929	Eh
Dispersion correction	-0.018350500	Eh

Report data

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