tetraconazole_CONF285_gas

Title:	tetraconazole_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206288
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_CONF285_gas
Cl	-0.871707	0.885671	-2.847103
Cl	-3.402594	3.430307	1.109469
F	4.181445	-1.109275	0.484302
F	3.285063	-0.168511	-1.236930
F	3.115432	2.212941	0.134519
F	5.132946	1.377388	0.062125
O	2.120433	-0.282327	0.668675
N	-1.528872	-2.625947	-0.083506
N	-1.105764	-3.277994	1.003737
N	-3.301332	-2.855703	1.152890
C	0.256705	-1.006567	-0.708754
C	-0.611676	-2.210179	-1.111522
C	1.333800	-1.413611	0.292365
C	-0.620164	0.129615	-0.246153
C	-1.191094	1.025188	-1.148224
C	-0.963093	0.289651	1.093761
C	3.327076	-0.122907	0.114537
C	-2.041952	2.042966	-0.746811
C	-1.814018	1.291012	1.524761
C	-2.840415	-2.373568	0.027467
C	-2.346084	2.169628	0.596595
C	3.901232	1.216230	0.581681
C	-2.202522	-3.396156	1.714699
H	0.769470	-0.701579	-1.623258
H	-1.199899	-1.945663	-1.990134
H	0.012615	-3.062740	-1.384023
H	0.914193	-1.819583	1.210802
H	1.946758	-2.207514	-0.142116
H	-0.564166	-0.389796	1.834796
H	-2.459598	2.724317	-1.474068
H	-2.061729	1.384071	2.572399
H	-3.405087	-1.845341	-0.725666
H	3.959093	1.261742	1.672149
H	-2.209676	-3.897248	2.669999

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	1.734261
Cl2	C21	1.722952
F3	C17	1.356316
F4	C17	1.352889
F5	C22	1.345685
F6	C22	1.346488
O7	C13	1.428357
O7	C17	1.337337
N8	C12	1.439072
N8	C20	1.340207
N8	N9	1.336519
N9	C23	1.312367
N10	C23	1.347257
N10	C20	1.308234
C11	C12	1.537852
C11	C13	1.525797
C11	C14	1.507915
C11	H24	1.091908
C12	H26	1.091264
C12	H25	1.089924
C13	H28	1.093057
C13	H27	1.088306
C14	C15	1.393465
C14	C16	1.392329
C15	C18	1.385988
C16	C19	1.382953
C16	H29	1.081630
C17	C22	1.530087
C18	C21	1.383213
C18	H30	1.080542
C19	C21	1.384396
C19	H31	1.080540
C20	H32	1.079392
C22	H33	1.092950
C23	H34	1.078769

Total SCF energy

	Value	Units
Total Energy	-2061.41584968	Eh
Nuclear Repulsion	2370.14483361	Eh
Electronic Energy	-4431.56068329	Eh
One Electron Energy	-7552.11849725	Eh
Two Electron Energy	3120.55781396	Eh
Potential Energy	-4117.27645503	Eh
Kinetic Energy	2055.86060535	Eh
Virial Ratio	2.00270215
Dispersion correction	-0.019576872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.10873	13.04127	-0.06745
y	-18.16625	17.77641	-0.38984
z	5.39092	-5.46972	-0.07879
μ [Debye]			1.02537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41584968	Eh
Final Single Point Energy	-2061.43542655
Nuclear Repulsion	2370.14483361	Eh
Dispersion correction	-0.019576872	Eh

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