tetraconazole_CONF22_water

Title:	tetraconazole_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205981
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_CONF22_water
Cl	-0.996417	0.904450	-2.775628
Cl	-4.960748	2.682331	0.333873
F	3.325231	0.862215	-0.654801
F	3.936424	0.995937	1.407468
F	5.801975	-0.103801	-0.216861
F	4.402662	-1.666710	-0.826315
O	2.504763	-0.612280	0.816823
N	-0.926185	-2.186418	0.262385
N	-0.700665	-2.522087	1.535712
N	-2.879199	-2.740706	1.041924
C	0.358466	-0.114571	-0.212987
C	0.088457	-1.587320	-0.569207
C	1.246959	0.052008	1.017599
C	-0.944249	0.632585	-0.069962
C	-1.644967	1.104095	-1.179910
C	-1.547779	0.817309	1.172680
C	3.566747	0.109915	0.448550
C	-2.873821	1.735565	-1.073252
C	-2.774317	1.443449	1.314545
C	-2.225620	-2.306667	-0.007943
C	-3.428330	1.898553	0.183961
C	4.738041	-0.834271	0.184548
C	-1.897067	-2.848226	1.954298
H	0.901124	0.301330	-1.063650
H	-0.259946	-1.658729	-1.597981
H	0.999801	-2.179209	-0.505356
H	1.383510	1.111103	1.244109
H	0.823503	-0.420899	1.900310
H	-1.061807	0.465246	2.072082
H	-3.386305	2.090771	-1.956227
H	-3.208135	1.566762	2.296692
H	-2.645335	-2.087249	-0.977235
H	5.003874	-1.416058	1.066793
H	-2.066220	-3.189521	2.963446

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	1.734010
Cl2	C21	1.727740
F3	C17	1.357081
F4	C17	1.356916
F5	C22	1.351544
F6	C22	1.351768
O7	C13	1.436545
O7	C17	1.336039
N8	C12	1.442207
N8	N9	1.335999
N8	C20	1.332692
N9	C23	1.308800
N10	C23	1.344831
N10	C20	1.310640
C11	C12	1.539086
C11	C13	1.526928
C11	C14	1.508564
C11	H24	1.091366
C12	H26	1.088557
C12	H25	1.088513
C13	H27	1.091620
C13	H28	1.087260
C14	C15	1.394744
C14	C16	1.393747
C15	C18	1.385717
C16	C19	1.384403
C16	H29	1.081222
C17	C22	1.527453
C18	C21	1.383702
C18	H30	1.080951
C19	C21	1.383139
C19	H31	1.080748
C20	H32	1.078810
C22	H33	1.089725
C23	H34	1.078645

Solvation input


CPCM Dielectric	-0.02850535Eh
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	-2061.43093868	Eh
Nuclear Repulsion	2344.50921586	Eh
Electronic Energy	-4405.94015454	Eh
One Electron Energy	-7500.57279092	Eh
Two Electron Energy	3094.63263638	Eh
Potential Energy	-4117.30751049	Eh
Kinetic Energy	2055.87657181	Eh
Virial Ratio	2.00270170
Dispersion correction	-0.019745202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.53658	11.79063	0.25405
y	-10.13840	10.22417	0.08577
z	8.63560	-8.40166	0.23394
μ [Debye]			0.90449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43093868	Eh
Final Single Point Energy	-2061.45068388
CPCM Dielectric	-0.02850535	Eh
Nuclear Repulsion	2344.50921586	Eh
Dispersion correction	-0.019745202	Eh

Report data

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