tetraconazole_CONF31_water

Title:	tetraconazole_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205943
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_CONF31_water
Cl	-1.380333	-0.279241	-2.316250
Cl	-4.908397	2.873175	0.154492
F	3.112975	0.117880	-1.478106
F	4.187674	1.588846	-0.321766
F	4.273341	-1.905268	-0.039056
F	5.359723	-0.435002	1.157434
O	2.765124	0.231780	0.729768
N	-0.826967	-2.027280	0.887183
N	-2.005479	-1.873393	1.496553
N	-2.162730	-3.400206	-0.140791
C	0.397510	0.008042	0.226810
C	0.307281	-1.184411	1.189324
C	1.526181	0.951976	0.631332
C	-0.915127	0.747658	0.167191
C	-1.785665	0.661726	-0.916728
C	-1.338194	1.511154	1.253212
C	3.658844	0.340630	-0.255445
C	-3.013075	1.307685	-0.933806
C	-2.552170	2.173182	1.266674
C	-0.941866	-2.926350	-0.090035
C	-3.382261	2.062486	0.164213
C	4.795593	-0.658336	-0.049950
C	-2.766214	-2.715994	0.848581
H	0.629100	-0.380278	-0.765969
H	1.208018	-1.793132	1.127613
H	0.204847	-0.853714	2.222037
H	1.594361	1.784651	-0.070210
H	1.361958	1.372658	1.622302
H	-0.710743	1.590022	2.131577
H	-3.667024	1.219036	-1.789914
H	-2.843812	2.758163	2.127351
H	-0.117398	-3.215306	-0.722784
H	5.553801	-0.584158	-0.830010
H	-3.804696	-2.849417	1.107964

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	1.734467
Cl2	C21	1.728121
F3	C17	1.357384
F4	C17	1.357241
F5	C22	1.351926
F6	C22	1.351258
O7	C13	1.436437
O7	C17	1.334627
N8	C12	1.445073
N8	N9	1.335629
N8	C20	1.332848
N9	C23	1.307120
N10	C23	1.345807
N10	C20	1.310582
C11	C12	1.535096
C11	C13	1.525958
C11	C14	1.507847
C11	H24	1.090888
C12	H26	1.089197
C12	H25	1.088888
C13	H27	1.090943
C13	H28	1.089020
C14	C16	1.393325
C14	C15	1.392875
C15	C18	1.387116
C16	C19	1.382823
C16	H29	1.082331
C17	C22	1.527206
C18	C21	1.382631
C18	H30	1.080939
C19	C21	1.384458
C19	H31	1.080751
C20	H32	1.078710
C22	H33	1.090356
C23	H34	1.078669

Solvation input


CPCM Dielectric	-0.03209778Eh
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	-2061.43016281	Eh
Nuclear Repulsion	2349.84435239	Eh
Electronic Energy	-4411.27451520	Eh
One Electron Energy	-7511.62121445	Eh
Two Electron Energy	3100.34669925	Eh
Potential Energy	-4117.31412023	Eh
Kinetic Energy	2055.88395742	Eh
Virial Ratio	2.00269772
Dispersion correction	-0.019575917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.79318	9.44527	1.65209
y	-3.90694	5.04088	1.13394
z	9.31640	-8.96590	0.35050
μ [Debye]			5.17059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43016281	Eh
Final Single Point Energy	-2061.44973873
CPCM Dielectric	-0.03209778	Eh
Nuclear Repulsion	2349.84435239	Eh
Dispersion correction	-0.019575917	Eh

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