tetraconazole_CONF56_water

Title:	tetraconazole_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205885
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_CONF56_water
Cl	-1.335999	1.192377	-3.077200
Cl	-5.020717	2.833428	0.424843
F	3.799507	0.910339	1.332923
F	3.222300	-1.091619	1.899781
F	5.022157	-0.085714	-0.937321
F	4.448167	-2.105328	-0.332752
O	2.467698	-0.255586	-0.028739
N	-0.669926	-2.134553	0.175379
N	-1.997667	-2.269263	0.217876
N	-1.075405	-3.027673	2.117160
C	0.210113	0.037008	-0.677282
C	-0.008811	-1.463980	-0.919532
C	1.235287	0.335364	0.408039
C	-1.090960	0.748127	-0.405080
C	-1.859608	1.300488	-1.428600
C	-1.605583	0.846513	0.886045
C	3.493744	-0.306847	0.822176
C	-3.064335	1.943074	-1.190087
C	-2.806549	1.477780	1.159012
C	-0.138853	-2.584327	1.314576
C	-3.524545	2.027820	0.111904
C	4.732912	-0.866915	0.126691
C	-2.189118	-2.808588	1.393257
H	0.630915	0.420362	-1.609309
H	-0.620216	-1.608455	-1.807469
H	0.941602	-1.961292	-1.106493
H	1.353281	1.415411	0.509011
H	0.946908	-0.066228	1.381870
H	-1.064562	0.419992	1.720619
H	-3.630262	2.368199	-2.007005
H	-3.171787	1.534040	2.174601
H	0.922302	-2.594964	1.509108
H	5.594312	-0.910890	0.793935
H	-3.177517	-3.061992	1.742657

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	1.733129
Cl2	C21	1.727850
F3	C17	1.354952
F4	C17	1.360434
F5	C22	1.351318
F6	C22	1.351234
O7	C13	1.434864
O7	C17	1.333962
N8	C12	1.444151
N8	N9	1.335234
N8	C20	1.334955
N9	C23	1.307305
N10	C23	1.346251
N10	C20	1.310659
C11	C12	1.536092
C11	C13	1.522472
C11	C14	1.507506
C11	H24	1.092112
C12	H26	1.088834
C12	H25	1.087714
C13	H28	1.092147
C13	H27	1.091155
C14	C15	1.394100
C14	C16	1.393385
C15	C18	1.386064
C16	C19	1.383954
C16	H29	1.082191
C17	C22	1.527388
C18	C21	1.383530
C18	H30	1.080907
C19	C21	1.383654
C19	H31	1.080734
C20	H32	1.078891
C22	H33	1.090485
C23	H34	1.078530

Solvation input


CPCM Dielectric	-0.02890730Eh
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	-2061.43125875	Eh
Nuclear Repulsion	2332.44082080	Eh
Electronic Energy	-4393.87207955	Eh
One Electron Energy	-7476.33439619	Eh
Two Electron Energy	3082.46231664	Eh
Potential Energy	-4117.30013731	Eh
Kinetic Energy	2055.86887856	Eh
Virial Ratio	2.00270561
Dispersion correction	-0.019369840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.86762	9.16542	1.29780
y	-6.97804	7.60091	0.62287
z	4.84690	-4.78782	0.05909
μ [Debye]			3.66208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43125875	Eh
Final Single Point Energy	-2061.45062859
CPCM Dielectric	-0.0289073	Eh
Nuclear Repulsion	2332.4408208	Eh
Dispersion correction	-0.019369840	Eh

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