tetraconazole_CONF186_gas

Title:	tetraconazole_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206322
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_CONF186_gas
Cl	-2.259078	-0.613329	-2.505912
Cl	-3.003333	3.719013	0.514239
F	4.267927	-0.218733	-1.051435
F	2.923878	1.431421	-0.689927
F	3.167251	0.985729	2.057719
F	5.028960	1.427414	1.001636
O	2.356349	-0.600273	0.031320
N	-1.284818	-2.695675	0.740224
N	-1.844880	-3.589370	-0.078746
N	-3.346997	-2.840455	1.407337
C	0.149138	-1.292554	-0.659417
C	0.069632	-2.259619	0.527631
C	1.584800	-1.036448	-1.092117
C	-0.637949	-0.031926	-0.391934
C	-1.738348	0.343604	-1.161560
C	-0.302822	0.805489	0.672353
C	3.358546	0.265694	-0.171646
C	-2.469439	1.491719	-0.891902
C	-1.012801	1.956099	0.961680
C	-2.199029	-2.249261	1.614050
C	-2.099149	2.292728	0.171783
C	4.062277	0.508659	1.166024
C	-3.078459	-3.648111	0.360540
H	-0.301350	-1.815972	-1.505599
H	0.683289	-3.142093	0.341527
H	0.425829	-1.799865	1.449044
H	2.022619	-1.962777	-1.473295
H	1.594446	-0.300249	-1.897792
H	0.541397	0.561955	1.301290
H	-3.319803	1.751050	-1.505905
H	-0.721403	2.584774	1.790964
H	-1.983007	-1.506892	2.367170
H	4.499238	-0.413829	1.556607
H	-3.810765	-4.301692	-0.086558

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	1.730365
Cl2	C21	1.723112
F3	C17	1.354870
F4	C17	1.347765
F5	C22	1.350477
F6	C22	1.343730
O7	C13	1.430960
O7	C17	1.339960
N8	C12	1.438706
N8	C20	1.341134
N8	N9	1.335317
N9	C23	1.310778
N10	C23	1.349150
N10	C20	1.307697
C11	C12	1.533173
C11	C13	1.521166
C11	C14	1.510045
C11	H24	1.092213
C12	H25	1.090857
C12	H26	1.089611
C13	H27	1.093191
C13	H28	1.091418
C14	C16	1.395092
C14	C15	1.394355
C15	C18	1.387580
C16	C19	1.382636
C16	H29	1.080544
C17	C22	1.530892
C18	C21	1.382084
C18	H30	1.080450
C19	C21	1.384705
C19	H31	1.080674
C20	H32	1.079336
C22	H33	1.092920
C23	H34	1.078581

Total SCF energy

	Value	Units
Total Energy	-2061.41533809	Eh
Nuclear Repulsion	2359.57229192	Eh
Electronic Energy	-4420.98763001	Eh
One Electron Energy	-7530.77950070	Eh
Two Electron Energy	3109.79187069	Eh
Potential Energy	-4117.27227673	Eh
Kinetic Energy	2055.85693863	Eh
Virial Ratio	2.00270369
Dispersion correction	-0.019621461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.54782	8.66299	1.11517
y	-17.25960	16.86442	-0.39519
z	3.66175	-3.52579	0.13596
μ [Debye]			3.02704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41533809	Eh
Final Single Point Energy	-2061.43495955
Nuclear Repulsion	2359.57229192	Eh
Dispersion correction	-0.019621461	Eh

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