tetraconazole_CONF848_water

Title:	tetraconazole_CONF848_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205841
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_CONF848_water
Cl	-0.338037	0.538137	-2.035333
Cl	-3.048413	3.554175	1.434620
F	4.286021	-0.622071	0.165677
F	2.791606	-0.618091	-1.385165
F	2.439315	2.109039	-1.034265
F	4.470654	1.483247	-1.535498
O	2.208838	0.012181	0.682467
N	-1.704324	-2.914315	0.309694
N	-2.614122	-3.617287	0.986647
N	-3.415370	-3.038555	-1.025637
C	0.242952	-1.384251	0.354035
C	-0.394914	-2.668107	0.877647
C	1.599759	-1.233065	1.040547
C	-0.606924	-0.158581	0.586446
C	-0.896851	0.768949	-0.410782
C	-1.097525	0.115392	1.861614
C	3.164416	0.022172	-0.251755
C	-1.649345	1.908696	-0.165695
C	-1.846369	1.243912	2.141415
C	-2.194494	-2.580406	-0.883515
C	-2.116036	2.134825	1.115730
C	3.532482	1.472028	-0.562189
C	-3.615529	-3.663231	0.147089
H	0.425514	-1.513458	-0.712731
H	0.257635	-3.512627	0.651106
H	-0.517801	-2.639862	1.959172
H	1.481905	-1.200523	2.123816
H	2.243359	-2.083972	0.808854
H	-0.888935	-0.569257	2.674315
H	-1.860258	2.607380	-0.962966
H	-2.208598	1.422784	3.143771
H	-1.645783	-2.022491	-1.625153
H	3.910845	1.993422	0.316995
H	-4.534622	-4.169992	0.395108

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	1.733411
Cl2	C21	1.727881
F3	C17	1.359153
F4	C17	1.354084
F5	C22	1.350427
F6	C22	1.351896
O7	C13	1.431725
O7	C17	1.336413
N8	C12	1.448359
N8	N9	1.334229
N8	C20	1.332482
N9	C23	1.307587
N10	C23	1.343715
N10	C20	1.311731
C11	C13	1.528097
C11	C12	1.526214
C11	C14	1.509494
C11	H24	1.089960
C12	H25	1.091034
C12	H26	1.088850
C13	H28	1.091762
C13	H27	1.090147
C14	C16	1.393486
C14	C15	1.392420
C15	C18	1.387566
C16	C19	1.382973
C16	H29	1.082930
C17	C22	1.527719
C18	C21	1.382384
C18	H30	1.080872
C19	C21	1.385091
C19	H31	1.080705
C20	H32	1.078137
C22	H33	1.089943
C23	H34	1.078449

Solvation input


CPCM Dielectric	-0.03468572Eh
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	-2061.42963045	Eh
Nuclear Repulsion	2393.80271869	Eh
Electronic Energy	-4455.23234914	Eh
One Electron Energy	-7599.33512495	Eh
Two Electron Energy	3144.10277581	Eh
Potential Energy	-4117.31225591	Eh
Kinetic Energy	2055.88262547	Eh
Virial Ratio	2.00269811
Dispersion correction	-0.019457343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.54140	13.05018	1.50878
y	-18.64616	18.27175	-0.37441
z	12.55295	-10.62145	1.93150
μ [Debye]			6.30207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.42963045	Eh
Final Single Point Energy	-2061.44908779
CPCM Dielectric	-0.03468572	Eh
Nuclear Repulsion	2393.80271869	Eh
Dispersion correction	-0.019457343	Eh

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