tetraconazole_CONF273_water

Title:	tetraconazole_CONF273_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433140
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF273_water
Cl	-1.012662	0.828033	-2.900735
Cl	-3.631125	3.386477	0.991109
F	4.052743	-1.096581	0.431580
F	3.198025	-0.158295	-1.312000
F	5.081671	1.341764	-0.068413
F	3.935289	1.304302	1.790510
O	2.015559	-0.197454	0.588264
N	-1.579700	-2.661788	0.004049
N	-1.123547	-3.376288	1.038492
N	-3.259633	-2.780214	1.379638
C	0.135504	-1.005171	-0.716845
C	-0.715810	-2.235133	-1.069795
C	1.224231	-1.359240	0.286101
C	-0.752965	0.133514	-0.283577
C	-1.345858	0.993788	-1.206569
C	-1.097795	0.318863	1.053609
C	3.229465	-0.089944	0.044701
C	-2.225998	1.997339	-0.832497
C	-1.975933	1.307947	1.461542
C	-2.843734	-2.303719	0.231015
C	-2.532390	2.143020	0.508584
C	3.833668	1.255711	0.443407
C	-2.165298	-3.421346	1.829043
H	0.633771	-0.738353	-1.650608
H	-1.347652	-2.005101	-1.926208
H	-0.079668	-3.070775	-1.358183
H	0.828041	-1.704914	1.238209
H	1.833340	-2.171678	-0.114133
H	-0.680550	-0.325770	1.816148
H	-2.664357	2.647900	-1.576166
H	-2.219144	1.418287	2.508796
H	-3.422362	-1.718936	-0.466862
H	3.235092	2.095531	0.090955
H	-2.135256	-3.949431	2.769082

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	1.734558
Cl2	C21	1.728072
F3	C17	1.356754
F4	C17	1.358785
F5	C22	1.351620
F6	C22	1.351804
O7	C17	1.334386
O7	C13	1.437793
N8	N9	1.337407
N8	C20	1.333233
N8	C12	1.442734
N9	C23	1.308528
N10	C23	1.345579
N10	C20	1.311241
C11	C14	1.507880
C11	H24	1.091501
C11	C12	1.536918
C11	C13	1.522035
C12	H26	1.089101
C12	H25	1.088844
C13	H28	1.091447
C13	H27	1.087643
C14	C16	1.393316
C14	C15	1.394097
C15	C18	1.386251
C16	C19	1.384133
C16	H29	1.082179
C17	C22	1.528010
C18	C21	1.383328
C18	H30	1.080940
C19	C21	1.383879
C19	H31	1.080772
C20	H32	1.078802
C22	H33	1.089868
C23	H34	1.078633

Solvation input


CPCM Dielectric	-0.03005363Eh
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	-2061.43161003	Eh
Nuclear Repulsion	2355.82734067	Eh
Electronic Energy	-4417.25895070	Eh
One Electron Energy	-7523.01947712	Eh
Two Electron Energy	3105.76052642	Eh
Potential Energy	-4117.30383971	Eh
Kinetic Energy	2055.87222968	Eh
Virial Ratio	2.00270415
Dispersion correction	-0.019562491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.49149	13.98611	-0.50537
y	-16.06337	16.02036	-0.04302
z	2.90534	-4.11588	-1.21054
μ [Debye]			3.33611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43161003	Eh
Final Single Point Energy	-2061.45117252
CPCM Dielectric	-0.03005363	Eh
Nuclear Repulsion	2355.82734067	Eh
Dispersion correction	-0.019562491	Eh

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