tetraconazole_CONF261_octanol

Title:	tetraconazole_CONF261_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433251
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF261_octanol
Cl	-2.130246	0.612474	-2.738662
Cl	-2.148511	5.052644	0.235337
F	3.040626	-1.938543	0.137140
F	3.166667	-0.347179	-1.314743
F	3.063712	-0.083197	2.182540
F	3.206752	1.517890	0.702678
O	1.406374	-0.418523	0.056516
N	-0.965417	-3.014754	0.842375
N	0.188086	-3.625071	1.122374
N	-1.309126	-5.098930	0.349387
C	-0.900650	-0.830872	-0.308789
C	-1.124757	-1.587675	1.005275
C	0.500388	-1.019945	-0.871918
C	-1.227386	0.637385	-0.170809
C	-1.781009	1.372327	-1.218675
C	-0.949291	1.336647	1.001851
C	2.712469	-0.638179	-0.068131
C	-2.068741	2.724374	-1.110488
C	-1.225883	2.685388	1.144039
C	-1.846683	-3.903215	0.378872
C	-1.788620	3.369159	0.080948
C	3.486636	0.216148	0.934329
C	-0.065840	-4.871170	0.814403
H	-1.577428	-1.270470	-1.045896
H	-0.431627	-1.286974	1.787284
H	-2.134468	-1.395777	1.366939
H	0.719510	-2.080345	-1.012454
H	0.577345	-0.529215	-1.844427
H	-0.504726	0.826645	1.844653
H	-2.503350	3.260968	-1.942403
H	-0.997442	3.189945	2.072397
H	-2.851626	-3.637685	0.089265
H	4.563909	0.055965	0.864376
H	0.673967	-5.647577	0.932780

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	1.734850
Cl2	C21	1.728433
F3	C17	1.356750
F4	C17	1.358315
F5	C22	1.351482
F6	C22	1.351492
O7	C17	1.330289
O7	C13	1.429863
N8	C20	1.334477
N8	C12	1.445157
N8	N9	1.334712
N9	C23	1.308468
N10	C20	1.311324
N10	C23	1.346802
C11	C13	1.521766
C11	C14	1.510488
C11	H24	1.092978
C11	C12	1.532886
C12	H26	1.089560
C12	H25	1.087377
C13	H28	1.092022
C13	H27	1.091885
C14	C15	1.394511
C14	C16	1.393354
C15	C18	1.386552
C16	C19	1.384133
C16	H29	1.080766
C17	C22	1.527788
C18	C21	1.383378
C18	H30	1.081157
C19	H31	1.081023
C19	C21	1.383611
C20	H32	1.079022
C22	H33	1.091361
C23	H34	1.078951

Solvation input


CPCM Dielectric	-0.02754440Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44172933	Eh
Nuclear Repulsion	2348.03252329	Eh
Electronic Energy	-4409.47425261	Eh
One Electron Energy	-7508.10300129	Eh
Two Electron Energy	3098.62874868	Eh
Potential Energy	-4117.30046117	Eh
Kinetic Energy	2055.85873184	Eh
Virial Ratio	2.00271565
Dispersion correction	-0.018308929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.98488	9.43983	-0.54505
y	-14.86200	15.44614	0.58414
z	4.71686	-4.60652	0.11034
μ [Debye]			2.05001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44172933	Eh
Final Single Point Energy	-2061.46003826
CPCM Dielectric	-0.0275444	Eh
Nuclear Repulsion	2348.03252329	Eh
Dispersion correction	-0.018308929	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License