tetraconazole_CONF252_octanol

Title:	tetraconazole_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433255
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_CONF252_octanol
Cl	-2.361673	-0.705407	-2.448351
Cl	-3.143299	3.713457	0.437730
F	4.309867	-0.323000	-0.984394
F	3.090991	1.444529	-0.771111
F	3.204476	1.215578	1.970188
F	5.149830	1.338821	0.983860
O	2.331751	-0.491755	0.036210
N	-1.267683	-2.654403	0.726600
N	-1.792031	-3.588961	-0.066680
N	-3.321370	-2.855586	1.393072
C	0.147304	-1.227819	-0.676151
C	0.079900	-2.180002	0.523301
C	1.582379	-0.955661	-1.096660
C	-0.672255	0.017149	-0.429948
C	-1.816510	0.325568	-1.164906
C	-0.332966	0.902149	0.594718
C	3.406125	0.272635	-0.166986
C	-2.581857	1.455182	-0.910243
C	-1.072983	2.037578	0.871134
C	-2.190546	-2.220467	1.587086
C	-2.197540	2.305072	0.109502
C	4.074781	0.545779	1.180173
C	-3.020776	-3.681296	0.372523
H	-0.271534	-1.768791	-1.526765
H	0.721681	-3.045550	0.358013
H	0.404719	-1.701853	1.446092
H	2.030600	-1.883358	-1.457859
H	1.596667	-0.230802	-1.912208
H	0.531591	0.704558	1.211445
H	-3.465245	1.661193	-1.498295
H	-0.775118	2.698386	1.673181
H	-1.993694	-1.459725	2.326086
H	4.383548	-0.374880	1.676303
H	-3.728605	-4.372026	-0.058466

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	1.734169
Cl2	C21	1.727930
F3	C17	1.356350
F4	C17	1.355585
F5	C22	1.352843
F6	C22	1.350254
O7	C13	1.435326
O7	C17	1.334114
N8	C20	1.334321
N8	N9	1.333279
N8	C12	1.443041
N9	C23	1.308143
N10	C20	1.311404
N10	C23	1.346727
C11	H24	1.091614
C11	C13	1.519980
C11	C12	1.532932
C11	C14	1.510708
C12	H25	1.090127
C12	H26	1.088888
C13	H27	1.091782
C13	H28	1.091212
C14	C15	1.394491
C14	C16	1.395809
C15	C18	1.388034
C16	C19	1.383196
C16	H29	1.080210
C17	C22	1.528576
C18	C21	1.381989
C18	H30	1.081027
C19	H31	1.081050
C19	C21	1.384292
C20	H32	1.078703
C22	H33	1.090456
C23	H34	1.078833

Solvation input


CPCM Dielectric	-0.02847117Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44241768	Eh
Nuclear Repulsion	2351.83964891	Eh
Electronic Energy	-4413.28206659	Eh
One Electron Energy	-7515.17592825	Eh
Two Electron Energy	3101.89386166	Eh
Potential Energy	-4117.30197448	Eh
Kinetic Energy	2055.85955680	Eh
Virial Ratio	2.00271558
Dispersion correction	-0.019499037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70075	9.24180	1.54105
y	-16.69526	16.08581	-0.60944
z	3.77787	-3.38697	0.39090
μ [Debye]			4.32782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44241768	Eh
Final Single Point Energy	-2061.46191672
CPCM Dielectric	-0.02847117	Eh
Nuclear Repulsion	2351.83964891	Eh
Dispersion correction	-0.019499037	Eh

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