tetraconazole_CONF171_octanol

Title:	tetraconazole_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206191
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_CONF171_octanol
Cl	-1.609775	-0.505203	-2.167805
Cl	-4.737022	3.250868	-0.016084
F	3.244688	0.363506	-1.466752
F	4.124066	1.569684	0.093340
F	4.348846	-1.901001	-0.363913
F	5.223555	-0.691137	1.231714
O	2.657067	-0.012398	0.654917
N	-0.915743	-2.186857	0.842879
N	-2.205761	-1.964331	1.098299
N	-1.955068	-3.854090	-0.075835
C	0.276068	-0.095665	0.269136
C	0.113269	-1.261759	1.251600
C	1.459588	0.781040	0.668027
C	-0.983612	0.729465	0.176916
C	-1.883161	0.622604	-0.881272
C	-1.313016	1.626834	1.190458
C	3.645782	0.326028	-0.169737
C	-3.036958	1.388338	-0.952805
C	-2.455356	2.406243	1.150493
C	-0.780860	-3.312962	0.138561
C	-3.308114	2.281955	0.067522
C	4.801133	-0.666672	-0.051612
C	-2.790545	-2.986765	0.528060
H	0.503556	-0.512869	-0.713797
H	1.043138	-1.824082	1.326216
H	-0.131866	-0.899674	2.250388
H	1.528173	1.636961	-0.004887
H	1.361916	1.166661	1.682986
H	-0.665601	1.729238	2.051589
H	-3.712679	1.283661	-1.790239
H	-2.671812	3.095195	1.954948
H	0.176405	-3.694349	-0.181800
H	5.633395	-0.404771	-0.706786
H	-3.861125	-3.118309	0.558130

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	1.732586
Cl2	C21	1.728456
F3	C17	1.358134
F4	C17	1.358177
F5	C22	1.351171
F6	C22	1.351283
O7	C13	1.436549
O7	C17	1.331219
N8	C12	1.442818
N8	C20	1.335054
N8	N9	1.333755
N9	C23	1.308631
N10	C23	1.347206
N10	C20	1.310553
C11	C12	1.533465
C11	C13	1.525924
C11	C14	1.508687
C11	H24	1.091773
C12	H26	1.090309
C12	H25	1.089234
C13	H27	1.090925
C13	H28	1.090131
C14	C16	1.393214
C14	C15	1.392971
C15	C18	1.386619
C16	C19	1.383480
C16	H29	1.082210
C17	C22	1.527823
C18	C21	1.383165
C18	H30	1.081135
C19	C21	1.384005
C19	H31	1.081044
C20	H32	1.079094
C22	H33	1.091103
C23	H34	1.079050

Solvation input


CPCM Dielectric	-0.02887055Eh
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	-2061.44099995	Eh
Nuclear Repulsion	2331.24833473	Eh
Electronic Energy	-4392.68933468	Eh
One Electron Energy	-7474.51350405	Eh
Two Electron Energy	3081.82416937	Eh
Potential Energy	-4117.29658236	Eh
Kinetic Energy	2055.85558241	Eh
Virial Ratio	2.00271683
Dispersion correction	-0.018803234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.83177	9.45060	1.61883
y	-4.49173	5.71041	1.21867
z	9.48405	-8.82917	0.65487
μ [Debye]			5.41268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44099995	Eh
Final Single Point Energy	-2061.45980318
CPCM Dielectric	-0.02887055	Eh
Nuclear Repulsion	2331.24833473	Eh
Dispersion correction	-0.018803234	Eh

Report data

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