tetraconazole_CONF133_water

Title:	tetraconazole_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206019
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_CONF133_water
Cl	-0.933406	0.618944	-3.144992
Cl	-3.069263	3.513397	0.803327
F	1.947782	1.301211	-0.396819
F	2.277655	0.338303	1.506558
F	4.862654	-0.239998	0.787936
F	4.344626	1.880485	0.699050
O	2.475792	-0.874364	-0.368062
N	-1.561511	-2.806960	0.075720
N	-0.973985	-3.482203	1.068284
N	-3.024993	-2.811953	1.683686
C	0.121453	-1.291373	-0.970624
C	-0.855026	-2.467506	-1.134974
C	1.314951	-1.677388	-0.102106
C	-0.633331	-0.062654	-0.527912
C	-1.166548	0.844779	-1.441138
C	-0.904094	0.174906	0.817746
C	2.661565	0.318592	0.210011
C	-1.912445	1.945483	-1.049909
C	-1.647212	1.262181	1.244000
C	-2.771541	-2.405082	0.463017
C	-2.141848	2.144403	0.299815
C	4.143398	0.681187	0.106057
C	-1.891236	-3.461752	2.001396
H	0.520390	-1.133598	-1.974609
H	-1.600458	-2.216065	-1.887914
H	-0.325890	-3.351705	-1.488112
H	1.096121	-1.693804	0.964353
H	1.634458	-2.681881	-0.373647
H	-0.533814	-0.504128	1.574977
H	-2.306392	2.631315	-1.786591
H	-1.833718	1.411734	2.297815
H	-3.433574	-1.840696	-0.174065
H	4.484897	0.721337	-0.928229
H	-1.734321	-3.941543	2.954421

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	1.734496
Cl2	C21	1.728516
F3	C17	1.357670
F4	C17	1.352335
F5	C22	1.353096
F6	C22	1.352941
O7	C13	1.436361
O7	C17	1.338590
N8	C12	1.442266
N8	N9	1.336534
N8	C20	1.332545
N9	C23	1.308612
N10	C23	1.344836
N10	C20	1.311417
C11	C12	1.537469
C11	C13	1.525703
C11	C14	1.508457
C11	H24	1.091801
C12	H26	1.089265
C12	H25	1.088949
C13	H27	1.088802
C13	H28	1.088497
C14	C15	1.393462
C14	C16	1.393034
C15	C18	1.385991
C16	C19	1.384227
C16	H29	1.082402
C17	C22	1.529088
C18	C21	1.383456
C18	H30	1.080861
C19	C21	1.383642
C19	H31	1.080591
C20	H32	1.078282
C22	H33	1.089945
C23	H34	1.078461

Solvation input


CPCM Dielectric	-0.03051103Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.42886619	Eh
Nuclear Repulsion	2401.87025804	Eh
Electronic Energy	-4463.29912423	Eh
One Electron Energy	-7615.68141674	Eh
Two Electron Energy	3152.38229252	Eh
Potential Energy	-4117.30294306	Eh
Kinetic Energy	2055.87407688	Eh
Virial Ratio	2.00270191
Dispersion correction	-0.020469567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.87923	10.93716	0.05793
y	-20.53969	19.62894	-0.91075
z	-0.00434	-1.82066	-1.82501
μ [Debye]			5.18643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.42886619	Eh
Final Single Point Energy	-2061.44933575
CPCM Dielectric	-0.03051103	Eh
Nuclear Repulsion	2401.87025804	Eh
Dispersion correction	-0.020469567	Eh

Report data

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