tetraconazole_CONF78_octanol

Title:	tetraconazole_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433194
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_CONF78_octanol
Cl	-0.988341	0.799978	-2.815025
Cl	-3.262886	3.364387	1.284048
F	4.119376	-1.167820	-0.068048
F	2.968556	0.137433	-1.341046
F	3.018796	2.091709	0.616948
F	4.977331	1.401871	-0.059836
O	2.117105	-0.472709	0.637636
N	-1.611248	-2.711473	-0.059179
N	-1.199047	-3.348173	1.039480
N	-3.384178	-2.886885	1.178886
C	0.201944	-1.139921	-0.744893
C	-0.697414	-2.333521	-1.108776
C	1.314816	-1.578896	0.201921
C	-0.627015	0.011546	-0.235500
C	-1.223760	0.927166	-1.100467
C	-0.894065	0.170878	1.122397
C	3.219491	-0.150311	-0.038299
C	-2.031130	1.960964	-0.651201
C	-1.699356	1.187641	1.604524
C	-2.913079	-2.435803	0.041203
C	-2.259565	2.080618	0.707593
C	3.877614	1.049703	0.641800
C	-2.294965	-3.432830	1.751470
H	0.669379	-0.851930	-1.687280
H	-1.296595	-2.083146	-1.982645
H	-0.091695	-3.200221	-1.375150
H	0.928874	-2.027082	1.115187
H	1.920751	-2.343295	-0.289062
H	-0.469761	-0.516133	1.842101
H	-2.472677	2.656282	-1.351507
H	-1.882422	1.277266	2.666244
H	-3.466345	-1.923413	-0.730486
H	4.157355	0.830817	1.672900
H	-2.309324	-3.911217	2.718557

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	1.735312
Cl2	C21	1.728299
F3	C17	1.358677
F4	C17	1.357540
F5	C22	1.350542
F6	C22	1.351182
O7	C17	1.332698
O7	C13	1.434282
N8	C12	1.442080
N8	N9	1.335046
N8	C20	1.334479
N9	C23	1.309631
N10	C23	1.346214
N10	C20	1.311385
C11	C12	1.538160
C11	H24	1.090655
C11	C13	1.525660
C11	C14	1.507491
C12	H26	1.090422
C12	H25	1.088739
C13	H27	1.088061
C13	H28	1.092029
C14	C16	1.393049
C14	C15	1.393784
C15	C18	1.386515
C16	C19	1.383744
C16	H29	1.081662
C17	C22	1.528298
C18	C21	1.383048
C18	H30	1.081138
C19	C21	1.384098
C19	H31	1.081108
C20	H32	1.078958
C22	H33	1.090566
C23	H34	1.079035

Solvation input


CPCM Dielectric	-0.02662922Eh
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	-2061.44126045	Eh
Nuclear Repulsion	2378.37249194	Eh
Electronic Energy	-4439.81375239	Eh
One Electron Energy	-7568.73537436	Eh
Two Electron Energy	3128.92162197	Eh
Potential Energy	-4117.29776525	Eh
Kinetic Energy	2055.85650480	Eh
Virial Ratio	2.00271651
Dispersion correction	-0.019710353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.38474	12.63490	0.25016
y	-19.32709	18.37149	-0.95559
z	5.31521	-5.52957	-0.21436
μ [Debye]			2.56922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44126045	Eh
Final Single Point Energy	-2061.46097081
CPCM Dielectric	-0.02662922	Eh
Nuclear Repulsion	2378.37249194	Eh
Dispersion correction	-0.019710353	Eh

Report data

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