tetraconazole_CONF24_octanol

Title:	tetraconazole_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206166
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_CONF24_octanol
Cl	-1.406970	1.154885	-3.006086
Cl	-5.042412	2.744079	0.572501
F	3.826829	0.624647	1.605740
F	3.197052	-1.440720	1.645270
F	5.162246	0.190448	-0.758315
F	4.491976	-1.889295	-0.748850
O	2.540782	-0.142828	-0.049830
N	-0.685567	-2.040241	0.092473
N	-2.017340	-2.117936	0.072992
N	-1.205737	-3.128504	1.897469
C	0.267491	0.147002	-0.634134
C	0.037868	-1.341880	-0.943631
C	1.302310	0.372760	0.459351
C	-1.036283	0.839442	-0.329845
C	-1.873295	1.305503	-1.342756
C	-1.496429	0.984323	0.976382
C	3.525754	-0.423316	0.801243
C	-3.100408	1.893317	-1.082285
C	-2.717524	1.565695	1.271922
C	-0.215144	-2.646982	1.186811
C	-3.512044	2.016398	0.233257
C	4.786163	-0.831899	0.039520
C	-2.284705	-2.778826	1.169510
H	0.687804	0.576979	-1.547018
H	-0.536028	-1.444547	-1.862125
H	0.988834	-1.847906	-1.105341
H	1.405353	1.440790	0.659684
H	1.035565	-0.123500	1.394996
H	-0.898330	0.630993	1.806053
H	-3.722390	2.245947	-1.893197
H	-3.040574	1.657228	2.299540
H	0.836556	-2.722723	1.415208
H	5.604399	-1.092675	0.712466
H	-3.296488	-3.021783	1.455098

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	1.734016
Cl2	C21	1.728188
F3	C17	1.355023
F4	C17	1.362181
F5	C22	1.350249
F6	C22	1.351355
O7	C13	1.434890
O7	C17	1.331604
N8	C12	1.443807
N8	C20	1.336790
N8	N9	1.334180
N9	C23	1.307903
N10	C23	1.347728
N10	C20	1.310791
C11	C12	1.537948
C11	C13	1.522342
C11	C14	1.507280
C11	H24	1.093115
C12	H26	1.089288
C12	H25	1.087901
C13	H28	1.092181
C13	H27	1.091531
C14	C15	1.394199
C14	C16	1.392463
C15	C18	1.385344
C16	C19	1.384345
C16	H29	1.082090
C17	C22	1.528330
C18	C21	1.383923
C18	H30	1.081105
C19	C21	1.383192
C19	H31	1.081082
C20	H32	1.078877
C22	H33	1.091041
C23	H34	1.079024

Solvation input


CPCM Dielectric	-0.02622940Eh
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	-2061.44135274	Eh
Nuclear Repulsion	2334.21889886	Eh
Electronic Energy	-4395.66025160	Eh
One Electron Energy	-7479.96207063	Eh
Two Electron Energy	3084.30181903	Eh
Potential Energy	-4117.28573379	Eh
Kinetic Energy	2055.84438105	Eh
Virial Ratio	2.00272247
Dispersion correction	-0.019413681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.62905	8.94142	1.31237
y	-6.37086	6.91924	0.54838
z	4.79047	-4.61262	0.17784
μ [Debye]			3.64343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44135274	Eh
Final Single Point Energy	-2061.46076642
CPCM Dielectric	-0.0262294	Eh
Nuclear Repulsion	2334.21889886	Eh
Dispersion correction	-0.019413681	Eh

Report data

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