tetraconazole_CONF313_octanol

Title:	tetraconazole_CONF313_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433240
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_CONF313_octanol
Cl	-1.871997	-0.639777	-2.482961
Cl	-4.780254	3.167349	-0.129657
F	4.183640	1.412720	-0.399825
F	3.725177	0.480637	1.491861
F	4.468948	-1.969771	0.488482
F	6.015066	-0.429516	0.381888
O	2.606944	-0.166431	-0.328452
N	-0.921786	-2.013959	0.964104
N	-0.956802	-3.066086	0.145230
N	-2.891521	-2.873233	1.253761
C	0.231253	-0.191189	-0.213988
C	0.220801	-1.134584	0.995203
C	1.467155	0.698190	-0.210177
C	-1.018877	0.653431	-0.240352
C	-2.019116	0.514566	-1.200342
C	-1.236035	1.600542	0.759801
C	3.779929	0.243542	0.157336
C	-3.175800	1.281072	-1.177206
C	-2.376651	2.380952	0.810340
C	-2.083446	-1.904728	1.612055
C	-3.341873	2.210999	-0.167694
C	4.831519	-0.826221	-0.134179
C	-2.152790	-3.552800	0.355395
H	0.274501	-0.806343	-1.114532
H	1.117594	-1.751641	1.011787
H	0.188749	-0.575960	1.931148
H	1.439767	1.378929	-1.062513
H	1.523279	1.295537	0.702276
H	-0.497372	1.738321	1.539862
H	-3.935019	1.147524	-1.935089
H	-2.506979	3.104416	1.602808
H	-2.286318	-1.124447	2.329200
H	4.942181	-1.011019	-1.203193
H	-2.505555	-4.435325	-0.155501

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	1.731838
Cl2	C21	1.727713
F3	C17	1.356609
F4	C17	1.356528
F5	C22	1.351618
F6	C22	1.350734
O7	C13	1.435506
O7	C17	1.334152
N8	C20	1.334626
N8	N9	1.333699
N8	C12	1.442142
N9	C23	1.308223
N10	C20	1.311244
N10	C23	1.347070
C11	C13	1.522650
C11	H24	1.091451
C11	C12	1.533703
C11	C14	1.508941
C12	H25	1.088702
C12	H26	1.090450
C13	H28	1.092037
C13	H27	1.091161
C14	C15	1.393321
C14	C16	1.394447
C15	C18	1.387798
C16	H29	1.083098
C16	C19	1.382967
C17	C22	1.528141
C18	C21	1.382555
C18	H30	1.081034
C19	H31	1.080921
C19	C21	1.384589
C20	H32	1.079024
C22	H33	1.090499
C23	H34	1.079031

Solvation input


CPCM Dielectric	-0.02980609Eh
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	-2061.44311554	Eh
Nuclear Repulsion	2309.40157108	Eh
Electronic Energy	-4370.84468662	Eh
One Electron Energy	-7430.25525708	Eh
Two Electron Energy	3059.41057046	Eh
Potential Energy	-4117.29957525	Eh
Kinetic Energy	2055.85645971	Eh
Virial Ratio	2.00271743
Dispersion correction	-0.018752258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.24583	10.81405	0.56822
y	-3.82433	5.38654	1.56221
z	5.19888	-5.08055	0.11833
μ [Debye]			4.23602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44311554	Eh
Final Single Point Energy	-2061.46186779
CPCM Dielectric	-0.02980609	Eh
Nuclear Repulsion	2309.40157108	Eh
Dispersion correction	-0.018752258	Eh

Report data

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