tetraconazole_CONF29_octanol

Title:	tetraconazole_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206143
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_CONF29_octanol
Cl	-0.884188	0.954019	-2.864976
Cl	-3.210713	3.586105	1.158933
F	4.033903	-1.299068	0.192768
F	3.105821	-0.338359	-1.502358
F	4.041412	1.079922	1.567491
F	3.077538	2.060891	-0.130770
O	2.018100	-0.377982	0.452690
N	-1.617376	-2.784860	0.024621
N	-1.066163	-3.605336	0.923021
N	-3.192924	-3.170274	1.466063
C	0.058762	-1.104695	-0.771580
C	-0.862777	-2.287725	-1.100061
C	1.181698	-1.511490	0.173896
C	-0.734767	0.083295	-0.289786
C	-1.212068	1.058167	-1.164422
C	-1.074298	0.230086	1.053406
C	3.200935	-0.279776	-0.146682
C	-1.968036	2.138264	-0.735717
C	-1.834294	1.291359	1.514173
C	-2.883274	-2.529606	0.364280
C	-2.271481	2.243435	0.609727
C	3.881788	1.036171	0.226129
C	-2.046569	-3.810140	1.766128
H	0.523376	-0.857145	-1.727256
H	-1.574189	-1.987217	-1.868004
H	-0.281060	-3.114201	-1.508117
H	0.820469	-1.857093	1.140380
H	1.746378	-2.337034	-0.264067
H	-0.736239	-0.497634	1.779756
H	-2.311306	2.881634	-1.441624
H	-2.075427	1.370026	2.565039
H	-3.531517	-1.891893	-0.216026
H	4.852309	1.145981	-0.260514
H	-1.931737	-4.449283	2.627906

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	1.735003
Cl2	C21	1.728163
F3	C17	1.359418
F4	C17	1.360271
F5	C22	1.351535
F6	C22	1.350647
O7	C13	1.436014
O7	C17	1.329658
N8	C12	1.442731
N8	N9	1.335717
N8	C20	1.335298
N9	C23	1.309187
N10	C23	1.346699
N10	C20	1.311588
C11	C12	1.535153
C11	C13	1.523283
C11	C14	1.507692
C11	H24	1.091084
C12	H26	1.089939
C12	H25	1.089104
C13	H28	1.091878
C13	H27	1.088126
C14	C15	1.393980
C14	C16	1.393195
C15	C18	1.386321
C16	C19	1.384269
C16	H29	1.082333
C17	C22	1.527830
C18	C21	1.383242
C18	H30	1.081082
C19	C21	1.384053
C19	H31	1.081043
C20	H32	1.078727
C22	H33	1.091234
C23	H34	1.079051

Solvation input


CPCM Dielectric	-0.02674014Eh
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	-2061.44163703	Eh
Nuclear Repulsion	2367.78481974	Eh
Electronic Energy	-4429.22645677	Eh
One Electron Energy	-7547.62642824	Eh
Two Electron Energy	3118.39997147	Eh
Potential Energy	-4117.29216294	Eh
Kinetic Energy	2055.85052590	Eh
Virial Ratio	2.00271961
Dispersion correction	-0.019302340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.85637	12.28083	0.42446
y	-18.38507	17.92438	-0.46068
z	2.94893	-4.16513	-1.21619
μ [Debye]			3.47727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44163703	Eh
Final Single Point Energy	-2061.46093937
CPCM Dielectric	-0.02674014	Eh
Nuclear Repulsion	2367.78481974	Eh
Dispersion correction	-0.019302340	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License