tetraconazole_CONF24_gas

Title:	tetraconazole_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206301
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_CONF24_gas
Cl	-1.402967	1.198208	-3.013099
Cl	-5.018364	2.843914	0.558182
F	3.806806	0.699716	1.551941
F	3.176120	-1.356297	1.731872
F	5.131037	0.097852	-0.788647
F	4.459194	-1.975734	-0.618381
O	2.503115	-0.170782	-0.037399
N	-0.647321	-2.067649	0.072920
N	-1.979967	-2.127654	0.139468
N	-1.063600	-3.199015	1.882730
C	0.239569	0.145650	-0.646537
C	0.012826	-1.338983	-0.979575
C	1.267268	0.350122	0.457774
C	-1.061409	0.843102	-0.340519
C	-1.877263	1.343257	-1.353490
C	-1.532798	0.974702	0.962381
C	3.497450	-0.396468	0.821863
C	-3.089936	1.958828	-1.091819
C	-2.738817	1.584880	1.256347
C	-0.115415	-2.713395	1.123577
C	-3.512140	2.077437	0.220352
C	4.750638	-0.858975	0.076489
C	-2.184390	-2.815587	1.235858
H	0.665551	0.590902	-1.550009
H	-0.604847	-1.422808	-1.871552
H	0.965536	-1.823054	-1.194058
H	1.370976	1.415663	0.675101
H	0.981886	-0.159913	1.381314
H	-0.956436	0.579400	1.788244
H	-3.696279	2.336915	-1.902257
H	-3.074682	1.667680	2.280014
H	0.948125	-2.807588	1.283146
H	5.568250	-1.066948	0.771811
H	-3.178551	-3.052505	1.580444

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	1.732137
Cl2	C21	1.723464
F3	C17	1.352899
F4	C17	1.361118
F5	C22	1.344872
F6	C22	1.347195
O7	C13	1.429635
O7	C17	1.333404
N8	C12	1.440310
N8	C20	1.343053
N8	N9	1.335655
N9	C23	1.310386
N10	C23	1.349678
N10	C20	1.308126
C11	C12	1.538331
C11	C13	1.522326
C11	C14	1.507524
C11	H24	1.093605
C12	H26	1.089947
C12	H25	1.088196
C13	H28	1.092934
C13	H27	1.092412
C14	C15	1.393515
C14	C16	1.391788
C15	C18	1.384910
C16	C19	1.383190
C16	H29	1.081899
C17	C22	1.529698
C18	C21	1.383516
C18	H30	1.080468
C19	C21	1.383447
C19	H31	1.080535
C20	H32	1.079561
C22	H33	1.093259
C23	H34	1.078529

Total SCF energy

	Value	Units
Total Energy	-2061.41583333	Eh
Nuclear Repulsion	2333.47716785	Eh
Electronic Energy	-4394.89300118	Eh
One Electron Energy	-7478.52552126	Eh
Two Electron Energy	3083.63252008	Eh
Potential Energy	-4117.26949546	Eh
Kinetic Energy	2055.85366213	Eh
Virial Ratio	2.00270553
Dispersion correction	-0.019339071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.65035	8.42559	0.77523
y	-6.62003	7.10572	0.48570
z	4.59215	-4.59687	-0.00473
μ [Debye]			2.32531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41583333	Eh
Final Single Point Energy	-2061.4351724
Nuclear Repulsion	2333.47716785	Eh
Dispersion correction	-0.019339071	Eh

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