tetraconazole_CONF754_gas

Title:	tetraconazole_CONF754_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206231
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_CONF754_gas
Cl	-1.606967	0.855569	-3.311774
Cl	-5.045314	3.043997	0.135891
F	4.232582	0.754346	0.255174
F	3.141760	-0.204935	1.848074
F	5.339887	-1.606573	1.038633
F	4.514185	-1.753621	-0.979140
O	2.354058	-0.324756	-0.246682
N	-0.527623	-1.918832	0.396502
N	0.393726	-2.242919	1.311430
N	-1.667172	-2.523296	2.147140
C	0.130304	0.111976	-0.888993
C	-0.150932	-1.401459	-0.893600
C	1.245994	0.504070	0.071945
C	-1.140436	0.882949	-0.630823
C	-1.997878	1.247813	-1.670492
C	-1.559164	1.202874	0.659603
C	3.445524	-0.306446	0.534936
C	-3.192787	1.912913	-1.448690
C	-2.749084	1.863579	0.912467
C	-1.752274	-2.088336	0.916005
C	-3.560419	2.219878	-0.150062
C	4.198466	-1.621128	0.324588
C	-0.335145	-2.599311	2.341936
H	0.479950	0.346781	-1.897134
H	-0.959756	-1.611405	-1.593627
H	0.724053	-1.950468	-1.234576
H	1.491619	1.561433	-0.064527
H	0.955918	0.349423	1.110534
H	-0.949951	0.926511	1.509291
H	-3.827895	2.184623	-2.279703
H	-3.040944	2.091833	1.927541
H	-2.659275	-1.889056	0.365647
H	3.578975	-2.465741	0.637784
H	0.111319	-2.933030	3.265560

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	1.732187
Cl2	C21	1.722166
F3	C17	1.350188
F4	C17	1.351632
F5	C22	1.346445
F6	C22	1.347939
O7	C13	1.419958
O7	C17	1.342594
N8	C12	1.440116
N8	C20	1.341039
N8	N9	1.338286
N9	C23	1.311568
N10	C23	1.348340
N10	C20	1.308482
C11	C12	1.539351
C11	C13	1.523779
C11	C14	1.508586
C11	H24	1.092581
C12	H25	1.090097
C12	H26	1.087784
C13	H27	1.094063
C13	H28	1.089370
C14	C15	1.396153
C14	C16	1.393874
C15	C18	1.385410
C16	C19	1.384334
C16	H29	1.081428
C17	C22	1.529561
C18	C21	1.384130
C18	H30	1.080635
C19	C21	1.383539
C19	H31	1.080582
C20	H32	1.079471
C22	H33	1.093267
C23	H34	1.078786

Total SCF energy

	Value	Units
Total Energy	-2061.41544962	Eh
Nuclear Repulsion	2332.60195107	Eh
Electronic Energy	-4394.01740069	Eh
One Electron Energy	-7476.75538535	Eh
Two Electron Energy	3082.73798466	Eh
Potential Energy	-4117.26977708	Eh
Kinetic Energy	2055.85432745	Eh
Virial Ratio	2.00270502
Dispersion correction	-0.019494626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.96542	9.96142	-1.00399
y	-5.91240	6.14632	0.23391
z	4.11475	-4.67528	-0.56053
μ [Debye]			2.98260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41544962	Eh
Final Single Point Energy	-2061.43494425
Nuclear Repulsion	2332.60195107	Eh
Dispersion correction	-0.019494626	Eh

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