tetraconazole_CONF15_gas

Title:	tetraconazole_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206330
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_CONF15_gas
Cl	-1.110484	0.704985	-2.902384
Cl	-3.284521	3.375039	1.181421
F	4.158191	-1.235088	-0.023772
F	3.082135	-0.172457	-1.559398
F	4.177943	1.024356	1.550721
F	3.075239	2.098864	-0.000032
O	2.131056	-0.432042	0.449320
N	-1.574270	-2.727750	-0.030004
N	-1.081487	-3.401023	1.014161
N	-3.238730	-2.900228	1.356762
C	0.177187	-1.141826	-0.817492
C	-0.737313	-2.337736	-1.133545
C	1.317333	-1.555144	0.108670
C	-0.646656	0.015320	-0.311499
C	-1.285974	0.891563	-1.186443
C	-0.871596	0.216123	1.047759
C	3.266887	-0.229189	-0.213092
C	-2.093937	1.926694	-0.743532
C	-1.676091	1.236771	1.520832
C	-2.860778	-2.428210	0.196947
C	-2.281444	2.092567	0.616795
C	3.922050	1.079803	0.230910
C	-2.114835	-3.482783	1.818534
H	0.623147	-0.859523	-1.773070
H	-1.389961	-2.074912	-1.965702
H	-0.149334	-3.203021	-1.443382
H	0.956551	-1.966426	1.049254
H	1.899751	-2.346984	-0.369292
H	-0.412302	-0.442915	1.771849
H	-2.568258	2.591020	-1.451497
H	-1.830080	1.363025	2.582790
H	-3.469511	-1.875220	-0.501850
H	4.855370	1.253732	-0.311555
H	-2.056294	-3.989095	2.769010

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	1.734953
Cl2	C21	1.723282
F3	C17	1.357239
F4	C17	1.360107
F5	C22	1.345532
F6	C22	1.344957
O7	C13	1.428127
O7	C17	1.330433
N8	C12	1.438892
N8	C20	1.340274
N8	N9	1.336567
N9	C23	1.312063
N10	C23	1.347495
N10	C20	1.307983
C11	C12	1.538311
C11	C13	1.525956
C11	C14	1.507890
C11	H24	1.091652
C12	H26	1.091071
C12	H25	1.089730
C13	H28	1.093009
C13	H27	1.088124
C14	C15	1.393577
C14	C16	1.392301
C15	C18	1.385810
C16	C19	1.383016
C16	H29	1.081475
C17	C22	1.529652
C18	C21	1.383171
C18	H30	1.080520
C19	C21	1.384241
C19	H31	1.080466
C20	H32	1.079199
C22	H33	1.093438
C23	H34	1.078510

Total SCF energy

	Value	Units
Total Energy	-2061.41540512	Eh
Nuclear Repulsion	2380.21535669	Eh
Electronic Energy	-4441.63076181	Eh
One Electron Energy	-7572.41701866	Eh
Two Electron Energy	3130.78625685	Eh
Potential Energy	-4117.28462546	Eh
Kinetic Energy	2055.86922033	Eh
Virial Ratio	2.00269773
Dispersion correction	-0.019695456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.81868	11.19542	0.37674
y	-17.82609	17.51112	-0.31497
z	2.77558	-3.64146	-0.86588
μ [Debye]			2.53018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41540512	Eh
Final Single Point Energy	-2061.43510058
Nuclear Repulsion	2380.21535669	Eh
Dispersion correction	-0.019695456	Eh

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