tetraconazole_CONF5_gas

Title:	tetraconazole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206254
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_CONF5_gas
Cl	-0.997002	0.947281	-2.866867
Cl	-4.975133	2.734599	0.216841
F	3.254383	1.021360	-0.726087
F	3.872059	1.041906	1.340114
F	4.400610	-1.452971	-1.065967
F	5.046999	-1.435221	1.022448
O	2.475792	-0.557301	0.656246
N	-0.892898	-2.250011	0.336349
N	-0.546768	-2.505913	1.601548
N	-2.705501	-3.007653	1.268159
C	0.292161	-0.159586	-0.302248
C	0.028981	-1.647169	-0.591456
C	1.209496	0.061194	0.900353
C	-1.010071	0.587453	-0.170762
C	-1.670285	1.117032	-1.278959
C	-1.644970	0.731386	1.061417
C	3.516270	0.208050	0.332219
C	-2.882900	1.779191	-1.173134
C	-2.857154	1.384405	1.198039
C	-2.187449	-2.546788	0.158441
C	-3.468216	1.911402	0.073733
C	4.724594	-0.658287	-0.026665
C	-1.663172	-2.960951	2.120448
H	0.820449	0.225409	-1.176658
H	-0.403418	-1.745283	-1.587291
H	0.962369	-2.209509	-0.582080
H	1.310481	1.130816	1.098140
H	0.826345	-0.416616	1.799435
H	-1.192537	0.311939	1.950153
H	-3.362614	2.183636	-2.052870
H	-3.322889	1.474155	2.168896
H	-2.698286	-2.415266	-0.783261
H	5.584504	-0.040085	-0.298704
H	-1.723191	-3.277306	3.150083

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	1.733083
Cl2	C21	1.723059
F3	C17	1.360173
F4	C17	1.355638
F5	C22	1.347827
F6	C22	1.344697
O7	C13	1.430255
O7	C17	1.331672
N8	C12	1.440174
N8	C20	1.339996
N8	N9	1.336421
N9	C23	1.312507
N10	C23	1.347230
N10	C20	1.308529
C11	C12	1.538118
C11	C13	1.528560
C11	C14	1.507038
C11	H24	1.091743
C12	H25	1.090084
C12	H26	1.089737
C13	H27	1.092433
C13	H28	1.087867
C14	C15	1.394431
C14	C16	1.393585
C15	C18	1.385673
C16	C19	1.383651
C16	H29	1.081889
C17	C22	1.529505
C18	C21	1.383746
C18	H30	1.080572
C19	C21	1.383903
C19	H31	1.080522
C20	H32	1.079377
C22	H33	1.093446
C23	H34	1.078810

Total SCF energy

	Value	Units
Total Energy	-2061.41639538	Eh
Nuclear Repulsion	2339.47612776	Eh
Electronic Energy	-4400.89252314	Eh
One Electron Energy	-7490.73549678	Eh
Two Electron Energy	3089.84297365	Eh
Potential Energy	-4117.27284295	Eh
Kinetic Energy	2055.85644757	Eh
Virial Ratio	2.00270444
Dispersion correction	-0.019356523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.22172	10.48399	0.26226
y	-8.60555	9.23043	0.62488
z	6.47476	-6.95565	-0.48089
μ [Debye]			2.11215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41639538	Eh
Final Single Point Energy	-2061.4357519
Nuclear Repulsion	2339.47612776	Eh
Dispersion correction	-0.019356523	Eh

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