tetraconazole_CONF161_gas

Title:	tetraconazole_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206328
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_CONF161_gas
Cl	-0.913887	0.878274	-2.807426
Cl	-3.460949	3.366425	1.174619
F	4.134081	-1.187413	0.551291
F	3.282504	-0.277829	-1.209241
F	3.112409	2.137326	0.105738
F	5.121632	1.279311	0.086530
O	2.079697	-0.332637	0.674493
N	-1.577261	-2.669718	-0.080603
N	-1.151239	-3.326474	1.002668
N	-3.348762	-2.914870	1.154294
C	0.207084	-1.043663	-0.691158
C	-0.662028	-2.242497	-1.105837
C	1.285737	-1.460502	0.303809
C	-0.669301	0.087965	-0.216150
C	-1.237963	0.995234	-1.107962
C	-1.015518	0.230683	1.124894
C	3.298916	-0.200399	0.141220
C	-2.091563	2.006386	-0.695521
C	-1.868923	1.225226	1.566707
C	-2.889815	-2.423974	0.031680
C	-2.400606	2.114319	0.648370
C	3.879684	1.142596	0.588306
C	-2.247508	-3.452892	1.713300
H	0.719957	-0.729311	-1.602643
H	-1.252381	-1.968281	-1.980027
H	-0.038087	-3.091698	-1.389424
H	0.869076	-1.866708	1.223496
H	1.891136	-2.256865	-0.136590
H	-0.617768	-0.458118	1.857876
H	-2.507972	2.696926	-1.414800
H	-2.119542	1.304504	2.614783
H	-3.456852	-1.894156	-0.718468
H	3.919472	1.211741	1.678337
H	-2.252099	-3.959858	2.665523

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	1.734037
Cl2	C21	1.723089
F3	C17	1.356413
F4	C17	1.352779
F5	C22	1.345760
F6	C22	1.346442
O7	C13	1.428236
O7	C17	1.337297
N8	C12	1.439192
N8	C20	1.340073
N8	N9	1.336525
N9	C23	1.312549
N10	C23	1.347114
N10	C20	1.308386
C11	C12	1.537699
C11	C13	1.525518
C11	C14	1.508067
C11	H24	1.092090
C12	H26	1.091268
C12	H25	1.089917
C13	H28	1.093002
C13	H27	1.088317
C14	C15	1.393500
C14	C16	1.392348
C15	C18	1.386062
C16	C19	1.382973
C16	H29	1.081626
C17	C22	1.529972
C18	C21	1.383185
C18	H30	1.080557
C19	C21	1.384383
C19	H31	1.080536
C20	H32	1.079333
C22	H33	1.092946
C23	H34	1.078779

Total SCF energy

	Value	Units
Total Energy	-2061.41586716	Eh
Nuclear Repulsion	2368.15511703	Eh
Electronic Energy	-4429.57098419	Eh
One Electron Energy	-7548.13305372	Eh
Two Electron Energy	3118.56206953	Eh
Potential Energy	-4117.27636726	Eh
Kinetic Energy	2055.86050010	Eh
Virial Ratio	2.00270221
Dispersion correction	-0.019541798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.26740	13.17848	-0.08893
y	-17.99706	17.62929	-0.36777
z	5.23115	-5.31618	-0.08503
μ [Debye]			0.98573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41586716	Eh
Final Single Point Energy	-2061.43540896
Nuclear Repulsion	2368.15511703	Eh
Dispersion correction	-0.019541798	Eh

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