tetraconazole_CONF90_gas

Title:	tetraconazole_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206218
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_CONF90_gas
Cl	-0.896427	1.202204	-2.765632
Cl	-4.938737	2.849378	0.310564
F	3.301645	0.809774	-0.512863
F	3.854562	0.657840	1.566473
F	5.719018	-0.383380	-0.110499
F	4.239366	-1.753558	-0.952152
O	2.359528	-0.778479	0.748897
N	-0.967640	-2.290947	0.236456
N	-0.564323	-2.719682	1.436720
N	-2.765123	-3.062688	1.186180
C	0.246919	-0.179202	-0.265020
C	-0.064254	-1.629699	-0.669539
C	1.133459	-0.079349	0.975214
C	-1.030856	0.606027	-0.114923
C	-1.627018	1.255611	-1.195834
C	-1.712524	0.662298	1.099471
C	3.469327	-0.077093	0.494683
C	-2.821064	1.948654	-1.077100
C	-2.907632	1.343840	1.247853
C	-2.285974	-2.496364	0.108343
C	-3.453689	1.990530	0.152951
C	4.588018	-1.062919	0.152128
C	-1.673527	-3.176908	1.968276
H	0.815642	0.244758	-1.094842
H	-0.529918	-1.630114	-1.655289
H	0.852978	-2.213162	-0.740316
H	1.303271	0.970823	1.223813
H	0.685836	-0.563280	1.840371
H	-1.312913	0.149272	1.964318
H	-3.250567	2.446362	-1.934717
H	-3.410813	1.362574	2.203877
H	-2.842167	-2.222017	-0.775031
H	4.765206	-1.761203	0.973819
H	-1.692502	-3.615146	2.953874

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	1.732305
Cl2	C21	1.722739
F3	C17	1.352701
F4	C17	1.355458
F5	C22	1.345328
F6	C22	1.348323
O7	C13	1.429422
O7	C17	1.337244
N8	C12	1.440202
N8	C20	1.340378
N8	N9	1.336829
N9	C23	1.312227
N10	C23	1.347703
N10	C20	1.308449
C11	C12	1.537662
C11	C13	1.527778
C11	C14	1.507257
C11	H24	1.091692
C12	H25	1.090205
C12	H26	1.089382
C13	H27	1.092474
C13	H28	1.087682
C14	C15	1.394897
C14	C16	1.393768
C15	C18	1.385696
C16	C19	1.383763
C16	H29	1.082056
C17	C22	1.529924
C18	C21	1.383833
C18	H30	1.080598
C19	C21	1.383906
C19	H31	1.080520
C20	H32	1.079336
C22	H33	1.092782
C23	H34	1.078803

Total SCF energy

	Value	Units
Total Energy	-2061.41662810	Eh
Nuclear Repulsion	2333.85726076	Eh
Electronic Energy	-4395.27388887	Eh
One Electron Energy	-7479.33972774	Eh
Two Electron Energy	3084.06583887	Eh
Potential Energy	-4117.27173415	Eh
Kinetic Energy	2055.85510605	Eh
Virial Ratio	2.00270521
Dispersion correction	-0.019330532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.27457	12.10938	-0.16519
y	-11.15239	11.23173	0.07934
z	7.93713	-7.88963	0.04750
μ [Debye]			0.48119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4166281	Eh
Final Single Point Energy	-2061.43595864
Nuclear Repulsion	2333.85726076	Eh
Dispersion correction	-0.019330532	Eh

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