tetraconazole_CONF452_gas

Title:	tetraconazole_CONF452_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206261
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_CONF452_gas
Cl	-0.963045	1.775467	1.805125
Cl	-4.963180	2.338305	-1.664092
F	3.975307	0.982086	-1.089146
F	3.873813	0.967974	1.066531
F	6.027304	-0.359583	0.116781
F	4.746217	-1.670891	-1.071737
O	2.538861	-0.398812	-0.085055
N	-1.143769	-2.059074	1.141491
N	-1.362310	-3.032519	0.254973
N	-3.177821	-2.714301	1.530933
C	0.170457	-0.470112	-0.174436
C	0.079858	-1.302950	1.112717
C	1.388380	0.444448	-0.198743
C	-1.104896	0.280316	-0.486570
C	-1.679359	1.274627	0.303410
C	-1.791961	-0.055970	-1.651581
C	3.746676	0.180040	-0.029722
C	-2.859404	1.910820	-0.049083
C	-2.970137	0.559473	-2.031795
C	-2.241601	-1.871854	1.886286
C	-3.497904	1.549539	-1.221764
C	4.806908	-0.921383	0.044801
C	-2.591723	-3.399422	0.528865
H	0.303769	-1.188715	-0.988044
H	0.918439	-1.995549	1.162474
H	0.110340	-0.679793	2.004449
H	1.409037	0.990381	-1.144590
H	1.364983	1.167953	0.617054
H	-1.388305	-0.839829	-2.279226
H	-3.275164	2.677615	0.588750
H	-3.472888	0.267361	-2.942575
H	-2.306337	-1.124850	2.662811
H	4.650148	-1.560238	0.918053
H	-3.082022	-4.193864	-0.011614

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	1.737554
Cl2	C21	1.721871
F3	C17	1.348306
F4	C17	1.356014
F5	C22	1.345424
F6	C22	1.346144
O7	C13	1.430950
O7	C17	1.340503
N8	C12	1.438685
N8	C20	1.339778
N8	N9	1.334642
N9	C23	1.311904
N10	C23	1.347977
N10	C20	1.308625
C11	C12	1.535770
C11	C13	1.523269
C11	C14	1.512314
C11	H24	1.093673
C12	H25	1.088755
C12	H26	1.088320
C13	H27	1.092289
C13	H28	1.090657
C14	C15	1.393819
C14	C16	1.393699
C15	C18	1.386181
C16	C19	1.382545
C16	H29	1.082271
C17	C22	1.530614
C18	C21	1.383252
C18	H30	1.080584
C19	C21	1.383806
C19	H31	1.080559
C20	H32	1.079443
C22	H33	1.093288
C23	H34	1.078726

Total SCF energy

	Value	Units
Total Energy	-2061.41497403	Eh
Nuclear Repulsion	2312.31895460	Eh
Electronic Energy	-4373.73392863	Eh
One Electron Energy	-7436.08249713	Eh
Two Electron Energy	3062.34856850	Eh
Potential Energy	-4117.27542039	Eh
Kinetic Energy	2055.86044636	Eh
Virial Ratio	2.00270180
Dispersion correction	-0.018758203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.73808	13.71702	-0.02106
y	-11.57676	11.87184	0.29508
z	1.25028	-1.07908	0.17120
μ [Debye]			0.86878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41497403	Eh
Final Single Point Energy	-2061.43373223
Nuclear Repulsion	2312.3189546	Eh
Dispersion correction	-0.018758203	Eh

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