tetraconazole_CONF359_octanol

Title:	tetraconazole_CONF359_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433231
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_CONF359_octanol
Cl	-0.983330	0.390047	-2.411658
Cl	-2.900817	3.344078	1.600641
F	3.578414	0.286916	1.136768
F	4.294127	-0.816691	-0.572598
F	4.923373	1.807819	-0.666163
F	2.818678	2.364394	-0.485524
O	2.129673	-0.274825	-0.469597
N	-1.879004	-2.889022	0.180231
N	-2.722665	-2.672647	1.190187
N	-3.852578	-3.043014	-0.705305
C	0.142341	-1.531436	-0.228792
C	-0.449254	-2.813209	0.367264
C	1.610499	-1.450361	0.157904
C	-0.612237	-0.298046	0.199900
C	-1.156491	0.612322	-0.700488
C	-0.793311	-0.028687	1.554411
C	3.375808	0.108998	-0.191622
C	-1.861543	1.733103	-0.284556
C	-1.483430	1.081869	2.003619
C	-2.564562	-3.102316	-0.944995
C	-2.018893	1.954570	1.070732
C	3.660523	1.410817	-0.939610
C	-3.892742	-2.779206	0.614929
H	0.097781	-1.628458	-1.314510
H	0.015926	-3.681478	-0.099191
H	-0.267639	-2.885704	1.438274
H	1.721893	-1.393883	1.243517
H	2.140285	-2.338360	-0.195933
H	-0.385420	-0.706764	2.293770
H	-2.276956	2.419221	-1.009440
H	-1.604883	1.256766	3.063484
H	-2.093899	-3.301461	-1.895144
H	3.539693	1.298242	-2.017692
H	-4.811281	-2.661828	1.168648

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	1.734213
Cl2	C21	1.728967
F3	C17	1.355479
F4	C17	1.358438
F5	C22	1.351730
F6	C22	1.350632
O7	C17	1.333208
O7	C13	1.430099
N8	C12	1.443923
N8	C20	1.334773
N8	N9	1.333639
N9	C23	1.308188
N10	C20	1.311470
N10	C23	1.346932
C11	C12	1.532387
C11	H24	1.090955
C11	C13	1.520393
C11	C14	1.508117
C12	H25	1.089892
C12	H26	1.088716
C13	H27	1.092774
C13	H28	1.092893
C14	C16	1.392854
C14	C15	1.391287
C15	C18	1.387893
C16	C19	1.382529
C16	H29	1.082966
C17	C22	1.528163
C18	C21	1.382249
C18	H30	1.081103
C19	C21	1.385137
C19	H31	1.081043
C20	H32	1.078872
C22	H33	1.090658
C23	H34	1.078933

Solvation input


CPCM Dielectric	-0.03160034Eh
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	-2061.44116513	Eh
Nuclear Repulsion	2362.06237119	Eh
Electronic Energy	-4423.50353633	Eh
One Electron Energy	-7536.17109677	Eh
Two Electron Energy	3112.66756045	Eh
Potential Energy	-4117.30744875	Eh
Kinetic Energy	2055.86628362	Eh
Virial Ratio	2.00271169
Dispersion correction	-0.018891052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.93033	14.08286	1.15253
y	-21.23731	19.63841	-1.59890
z	4.17447	-4.48272	-0.30825
μ [Debye]			5.07076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44116513	Eh
Final Single Point Energy	-2061.46005619
CPCM Dielectric	-0.03160034	Eh
Nuclear Repulsion	2362.06237119	Eh
Dispersion correction	-0.018891052	Eh

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