tetraconazole_CONF394_octanol

Title:	tetraconazole_CONF394_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206113
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_CONF394_octanol
Cl	-2.168877	0.018111	-2.799360
Cl	-3.644065	3.554997	0.917387
F	3.625300	-1.104765	0.158161
F	4.284564	0.451124	-1.183730
F	5.184183	0.739443	1.363780
F	3.133456	0.759859	2.117904
O	2.190456	0.510539	-0.413262
N	-0.873175	-2.327081	0.621248
N	-1.646825	-3.014777	-0.218256
N	-2.659077	-2.779789	1.763865
C	0.180779	-0.741642	-0.916955
C	0.389862	-1.781471	0.186835
C	1.503562	-0.212053	-1.447380
C	-0.763983	0.355266	-0.487700
C	-1.858615	0.746374	-1.256729
C	-0.584855	1.018638	0.726043
C	3.458684	0.211023	-0.134493
C	-2.746284	1.728210	-0.841041
C	-1.449697	2.003829	1.167796
C	-1.488339	-2.189497	1.796925
C	-2.532906	2.346457	0.376948
C	3.910588	1.061758	1.051714
C	-2.703731	-3.268932	0.510111
H	-0.257375	-1.275233	-1.762365
H	1.011889	-2.595203	-0.186469
H	0.883511	-1.370478	1.065556
H	2.101680	-1.041137	-1.829852
H	1.329248	0.477624	-2.273637
H	0.254234	0.767648	1.360460
H	-3.591436	1.997958	-1.458612
H	-1.278480	2.489703	2.118000
H	-1.051766	-1.664380	2.632040
H	3.843109	2.129294	0.840896
H	-3.540744	-3.828879	0.122604

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	1.733880
Cl2	C21	1.728386
F3	C17	1.358199
F4	C17	1.356696
F5	C22	1.350302
F6	C22	1.353454
O7	C13	1.436441
O7	C17	1.332601
N8	C12	1.442798
N8	C20	1.334006
N8	N9	1.332752
N9	C23	1.308497
N10	C23	1.346534
N10	C20	1.311551
C11	C12	1.530788
C11	C13	1.520385
C11	C14	1.509981
C11	H24	1.091520
C12	H25	1.090153
C12	H26	1.088465
C13	H27	1.091517
C13	H28	1.090294
C14	C16	1.394748
C14	C15	1.393768
C15	C18	1.387355
C16	C19	1.383365
C16	H29	1.081458
C17	C22	1.528088
C18	C21	1.382482
C18	H30	1.080944
C19	C21	1.384260
C19	H31	1.080868
C20	H32	1.078778
C22	H33	1.090243
C23	H34	1.079024

Solvation input


CPCM Dielectric	-0.02756305Eh
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	-2061.44224150	Eh
Nuclear Repulsion	2356.47593147	Eh
Electronic Energy	-4417.91817297	Eh
One Electron Energy	-7524.41522595	Eh
Two Electron Energy	3106.49705299	Eh
Potential Energy	-4117.30470153	Eh
Kinetic Energy	2055.86246003	Eh
Virial Ratio	2.00271408
Dispersion correction	-0.019612034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.59370	8.85758	1.26388
y	-9.80450	10.71977	0.91528
z	0.70642	-1.12646	-0.42004
μ [Debye]			4.10763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4422415	Eh
Final Single Point Energy	-2061.46185353
CPCM Dielectric	-0.02756305	Eh
Nuclear Repulsion	2356.47593147	Eh
Dispersion correction	-0.019612034	Eh

Report data

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