tetraconazole_CONF27_gas

Title:	tetraconazole_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206295
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_CONF27_gas
Cl	-0.982899	0.749085	-2.975516
Cl	-4.994867	2.709668	-0.045983
F	3.311535	0.924632	-0.979240
F	3.944139	1.333945	1.041389
F	4.431720	-1.590883	-0.832576
F	5.115003	-1.152676	1.197803
O	2.535951	-0.359804	0.683405
N	-0.768279	-2.114704	0.529576
N	-0.405679	-2.227009	1.810829
N	-2.549050	-2.829249	1.552287
C	0.353426	-0.068201	-0.328022
C	0.127448	-1.583322	-0.464678
C	1.274785	0.296657	0.835926
C	-0.967748	0.654343	-0.256728
C	-1.650507	1.053297	-1.405454
C	-1.600062	0.899618	0.960884
C	3.576195	0.324997	0.213722
C	-2.882121	1.686321	-1.354202
C	-2.830796	1.526398	1.043506
C	-2.053750	-2.468488	0.396140
C	-3.464243	1.922595	-0.121309
C	4.776552	-0.603063	0.017871
C	-1.503325	-2.660584	2.385037
H	0.862144	0.239900	-1.243193
H	-0.312232	-1.790408	-1.440469
H	1.075677	-2.117609	-0.412370
H	1.385859	1.381977	0.894628
H	0.888857	-0.058073	1.788813
H	-1.131805	0.582254	1.882860
H	-3.379141	1.988059	-2.265004
H	-3.293387	1.696448	2.005088
H	-2.574662	-2.450074	-0.548987
H	5.633522	-0.059072	-0.389164
H	-1.546221	-2.870977	3.442257

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	1.733015
Cl2	C21	1.722779
F3	C17	1.361163
F4	C17	1.355873
F5	C22	1.348317
F6	C22	1.344940
O7	C13	1.429945
O7	C17	1.331038
N8	C12	1.439873
N8	C20	1.339927
N8	N9	1.336301
N9	C23	1.312451
N10	C23	1.347391
N10	C20	1.308490
C11	C12	1.537964
C11	C13	1.528659
C11	C14	1.507532
C11	H24	1.091448
C12	H25	1.090124
C12	H26	1.089650
C13	H27	1.092567
C13	H28	1.087551
C14	C15	1.394595
C14	C16	1.393757
C15	C18	1.385720
C16	C19	1.383613
C16	H29	1.081677
C17	C22	1.529873
C18	C21	1.383733
C18	H30	1.080572
C19	C21	1.383843
C19	H31	1.080531
C20	H32	1.079330
C22	H33	1.093618
C23	H34	1.078805

Total SCF energy

	Value	Units
Total Energy	-2061.41605055	Eh
Nuclear Repulsion	2340.93836684	Eh
Electronic Energy	-4402.35441740	Eh
One Electron Energy	-7493.67088409	Eh
Two Electron Energy	3091.31646669	Eh
Potential Energy	-4117.26991415	Eh
Kinetic Energy	2055.85386359	Eh
Virial Ratio	2.00270554
Dispersion correction	-0.019410762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.88917	10.14353	0.25437
y	-7.64662	8.23323	0.58661
z	7.24722	-7.82252	-0.57530
μ [Debye]			2.18622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41605055	Eh
Final Single Point Energy	-2061.43546132
Nuclear Repulsion	2340.93836684	Eh
Dispersion correction	-0.019410762	Eh

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