tetraconazole_CONF264_gas

Title:	tetraconazole_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206296
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_CONF264_gas
Cl	-1.823795	-0.303035	-2.796478
Cl	-2.719279	3.776091	0.525222
F	4.128719	-0.016302	-1.107939
F	2.579436	1.409497	-0.635850
F	2.979922	0.886504	2.085000
F	4.722075	1.631442	0.996907
O	2.328565	-0.711026	0.008611
N	-1.325168	-2.768103	0.783306
N	-2.022752	-3.494247	-0.092968
N	-3.314065	-2.912551	1.644420
C	0.120959	-1.414103	-0.658215
C	0.039053	-2.404493	0.506620
C	1.558976	-1.185766	-1.100560
C	-0.599563	-0.119783	-0.370496
C	-1.496479	0.450077	-1.272447
C	-0.372814	0.580382	0.812967
C	3.189685	0.297319	-0.182286
C	-2.154129	1.641757	-1.006923
C	-1.009944	1.772736	1.102500
C	-2.113562	-2.421809	1.810853
C	-1.906328	2.295248	0.185914
C	3.898897	0.580030	1.144719
C	-3.207523	-3.557601	0.464580
H	-0.362398	-1.907454	-1.504563
H	0.592405	-3.311743	0.258027
H	0.471892	-2.004160	1.422431
H	2.001040	-2.125517	-1.441550
H	1.573605	-0.485388	-1.937479
H	0.331522	0.195554	1.537165
H	-2.849511	2.052060	-1.724917
H	-0.806406	2.291723	2.028185
H	-1.773070	-1.823334	2.641889
H	4.473935	-0.287998	1.477042
H	-4.024344	-4.092587	0.006362

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	1.731180
Cl2	C21	1.723054
F3	C17	1.355351
F4	C17	1.347243
F5	C22	1.350026
F6	C22	1.343480
O7	C13	1.431051
O7	C17	1.339675
N8	C12	1.438703
N8	C20	1.340648
N8	N9	1.334828
N9	C23	1.310937
N10	C23	1.348875
N10	C20	1.307568
C11	C12	1.531150
C11	C13	1.521742
C11	C14	1.509039
C11	H24	1.092398
C12	H25	1.091375
C12	H26	1.089186
C13	H27	1.093081
C13	H28	1.091410
C14	C15	1.393813
C14	C16	1.393639
C15	C18	1.386762
C16	C19	1.382560
C16	H29	1.081039
C17	C22	1.530964
C18	C21	1.382504
C18	H30	1.080472
C19	C21	1.384432
C19	H31	1.080587
C20	H32	1.079226
C22	H33	1.092968
C23	H34	1.078596

Total SCF energy

	Value	Units
Total Energy	-2061.41544589	Eh
Nuclear Repulsion	2372.95855064	Eh
Electronic Energy	-4434.37399653	Eh
One Electron Energy	-7557.65391896	Eh
Two Electron Energy	3123.27992243	Eh
Potential Energy	-4117.27560124	Eh
Kinetic Energy	2055.86015535	Eh
Virial Ratio	2.00270217
Dispersion correction	-0.019548231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.68511	8.86928	1.18418
y	-19.17782	18.60504	-0.57277
z	4.43702	-4.29529	0.14173
μ [Debye]			3.36290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41544589	Eh
Final Single Point Energy	-2061.43499412
Nuclear Repulsion	2372.95855064	Eh
Dispersion correction	-0.019548231	Eh

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