tetraconazole_CONF41_octanol

Title:	tetraconazole_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433224
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_CONF41_octanol
Cl	-1.068521	0.867295	-2.822613
Cl	-4.977111	2.727088	0.310935
F	3.393583	0.756158	-0.770985
F	3.943612	1.027813	1.296840
F	5.826425	-0.253047	-0.183751
F	4.399615	-1.827038	-0.691332
O	2.486660	-0.582666	0.775889
N	-0.934990	-2.134334	0.284413
N	-0.688175	-2.439306	1.559376
N	-2.840059	-2.812547	1.069288
C	0.342862	-0.070506	-0.255828
C	0.070192	-1.553048	-0.569698
C	1.251078	0.128105	0.955773
C	-0.959772	0.678773	-0.110255
C	-1.684588	1.114109	-1.219876
C	-1.539341	0.902641	1.137585
C	3.576986	0.082295	0.392895
C	-2.914046	1.743970	-1.107802
C	-2.764269	1.530448	1.284791
C	-2.222805	-2.351118	0.008603
C	-3.443932	1.946498	0.154327
C	4.729140	-0.911975	0.247512
C	-1.857239	-2.844456	1.989310
H	0.871989	0.326212	-1.124459
H	-0.281971	-1.654018	-1.594668
H	0.983247	-2.141392	-0.491606
H	1.421023	1.192466	1.127463
H	0.826836	-0.290645	1.865289
H	-1.035122	0.579490	2.037615
H	-3.447234	2.066934	-1.991170
H	-3.178997	1.684150	2.271302
H	-2.654111	-2.169374	-0.963864
H	4.951816	-1.416878	1.188366
H	-2.007133	-3.182705	3.002882

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	1.734711
Cl2	C21	1.727566
F3	C17	1.357330
F4	C17	1.358505
F5	C22	1.350633
F6	C22	1.351797
O7	C17	1.333292
O7	C13	1.436738
N8	N9	1.333963
N8	C20	1.334741
N8	C12	1.441454
N9	C23	1.309847
N10	C23	1.346623
N10	C20	1.311096
C11	H24	1.091733
C11	C13	1.527180
C11	C12	1.539738
C11	C14	1.509790
C12	H26	1.088998
C12	H25	1.088475
C13	H27	1.091432
C13	H28	1.087452
C14	C15	1.395039
C14	C16	1.393959
C15	C18	1.385948
C16	C19	1.384290
C16	H29	1.081072
C17	C22	1.528780
C18	H30	1.081173
C18	C21	1.383751
C19	H31	1.081123
C19	C21	1.383108
C20	H32	1.079235
C22	H33	1.090742
C23	H34	1.078985

Solvation input


CPCM Dielectric	-0.02512396Eh
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	-2061.44064533	Eh
Nuclear Repulsion	2338.00825208	Eh
Electronic Energy	-4399.44889741	Eh
One Electron Energy	-7487.60271742	Eh
Two Electron Energy	3088.15382001	Eh
Potential Energy	-4117.28519022	Eh
Kinetic Energy	2055.84454488	Eh
Virial Ratio	2.00272204
Dispersion correction	-0.019548726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.51848	11.69972	0.18124
y	-9.38857	9.58309	0.19452
z	8.74323	-8.49824	0.24499
μ [Debye]			0.91893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44064533	Eh
Final Single Point Energy	-2061.46019406
CPCM Dielectric	-0.02512396	Eh
Nuclear Repulsion	2338.00825208	Eh
Dispersion correction	-0.019548726	Eh

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