tetraconazole_CONF194_water

Title:	tetraconazole_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205995
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_CONF194_water
Cl	-1.369001	-0.022443	-2.942904
Cl	-2.456463	3.716237	0.715980
F	3.943180	0.179388	-1.194765
F	2.187157	1.324828	-0.696771
F	2.684018	0.922511	1.994773
F	4.289358	1.893041	0.878111
O	2.298352	-0.816674	-0.064888
N	-1.365373	-2.871852	0.770935
N	-2.242937	-3.384684	-0.092909
N	-3.256265	-2.867521	1.841043
C	0.092360	-1.563293	-0.713023
C	0.003853	-2.614811	0.392782
C	1.534829	-1.359187	-1.153280
C	-0.562766	-0.253419	-0.355413
C	-1.241296	0.515110	-1.298801
C	-0.472403	0.274556	0.930252
C	2.975520	0.318141	-0.251907
C	-1.828065	1.732245	-0.987280
C	-1.043412	1.486702	1.275817
C	-1.983698	-2.560350	1.908579
C	-1.723872	2.204565	0.308394
C	3.640979	0.721334	1.062348
C	-3.354348	-3.365078	0.595636
H	-0.408757	-1.989129	-1.584918
H	0.450062	-3.543612	0.038157
H	0.541059	-2.329754	1.295042
H	1.985094	-2.314127	-1.427110
H	1.565853	-0.716678	-2.034279
H	0.058096	-0.266736	1.701132
H	-2.353943	2.296327	-1.744624
H	-0.955163	1.860052	2.286163
H	-1.472993	-2.133700	2.757086
H	4.342199	-0.034291	1.414616
H	-4.279729	-3.730980	0.179947

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	1.734459
Cl2	C21	1.728574
F3	C17	1.358160
F4	C17	1.353824
F5	C22	1.351171
F6	C22	1.351753
O7	C13	1.435926
O7	C17	1.334668
N8	C12	1.443555
N8	N9	1.333920
N8	C20	1.331763
N9	C23	1.307560
N10	C23	1.344701
N10	C20	1.310855
C11	C12	1.528505
C11	C13	1.521907
C11	C14	1.507596
C11	H24	1.092088
C12	H25	1.089740
C12	H26	1.088081
C13	H28	1.090844
C13	H27	1.090702
C14	C15	1.393205
C14	C16	1.392788
C15	C18	1.386637
C16	C19	1.383750
C16	H29	1.081056
C17	C22	1.527307
C18	C21	1.383009
C18	H30	1.080882
C19	C21	1.383568
C19	H31	1.080730
C20	H32	1.078339
C22	H33	1.089390
C23	H34	1.078430

Solvation input


CPCM Dielectric	-0.03416078Eh
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	-2061.43307378	Eh
Nuclear Repulsion	2405.33130176	Eh
Electronic Energy	-4466.76437554	Eh
One Electron Energy	-7622.61764854	Eh
Two Electron Energy	3155.85327300	Eh
Potential Energy	-4117.33554411	Eh
Kinetic Energy	2055.90247033	Eh
Virial Ratio	2.00269011
Dispersion correction	-0.020083756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.56774	9.53516	1.96742
y	-21.18647	19.82591	-1.36056
z	4.82308	-4.47081	0.35227
μ [Debye]			6.14568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43307378	Eh
Final Single Point Energy	-2061.45315754
CPCM Dielectric	-0.03416078	Eh
Nuclear Repulsion	2405.33130176	Eh
Dispersion correction	-0.020083756	Eh

Report data

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