tetraconazole_CONF48_water

Title:	tetraconazole_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433111
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_CONF48_water
Cl	-1.927115	-0.180485	-2.824500
Cl	-3.125658	3.674691	0.667743
F	4.301047	-0.522698	-0.932334
F	3.307569	1.381923	-1.133078
F	4.171479	-0.323219	1.806124
F	3.140615	1.592820	1.613556
O	2.237383	-0.291115	-0.112701
N	-1.155711	-2.641933	0.771192
N	-1.945387	-3.318556	-0.064159
N	-3.044988	-2.824350	1.829168
C	0.129444	-1.208050	-0.748811
C	0.173696	-2.229084	0.389119
C	1.529229	-0.854020	-1.222790
C	-0.687384	0.013667	-0.405392
C	-1.641027	0.541496	-1.274083
C	-0.509512	0.679805	0.807012
C	3.412955	0.299767	-0.319940
C	-2.396611	1.661686	-0.959060
C	-1.244085	1.801079	1.150604
C	-1.825636	-2.344274	1.882395
C	-2.188334	2.280606	0.259221
C	4.013068	0.756189	1.008815
C	-3.057284	-3.408298	0.618579
H	-0.326952	-1.714972	-1.600438
H	0.734061	-3.106360	0.067014
H	0.661921	-1.847776	1.283470
H	2.036940	-1.755169	-1.572767
H	1.469245	-0.146658	-2.052290
H	0.221299	0.320889	1.518320
H	-3.131690	2.040496	-1.655021
H	-1.078845	2.288710	2.100786
H	-1.388085	-1.798642	2.703286
H	4.971745	1.258836	0.876077
H	-3.919701	-3.920586	0.222003

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	1.734040
Cl2	C21	1.728855
F3	C17	1.356533
F4	C17	1.357704
F5	C22	1.351265
F6	C22	1.351605
O7	C17	1.331938
O7	C13	1.432006
N8	C20	1.331230
N8	N9	1.333873
N8	C12	1.443519
N9	C23	1.307861
N10	C20	1.311536
N10	C23	1.344125
C11	H24	1.091117
C11	C13	1.519668
C11	C12	1.529494
C11	C14	1.509217
C12	H25	1.089667
C12	H26	1.087944
C13	H27	1.091936
C13	H28	1.091801
C14	C15	1.393794
C14	C16	1.394741
C15	C18	1.387434
C16	C19	1.383802
C16	H29	1.081140
C17	C22	1.527759
C18	C21	1.382263
C18	H30	1.080833
C19	H31	1.080710
C19	C21	1.384238
C20	H32	1.078437
C22	H33	1.090566
C23	H34	1.078645

Solvation input


CPCM Dielectric	-0.03127540Eh
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	-2061.43333732	Eh
Nuclear Repulsion	2360.43533370	Eh
Electronic Energy	-4421.86867102	Eh
One Electron Energy	-7532.70736912	Eh
Two Electron Energy	3110.83869810	Eh
Potential Energy	-4117.32779206	Eh
Kinetic Energy	2055.89445473	Eh
Virial Ratio	2.00269415
Dispersion correction	-0.019058820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.83813	8.95819	2.12006
y	-14.62106	14.72939	0.10833
z	3.43513	-3.51088	-0.07575
μ [Debye]			5.39923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43333732	Eh
Final Single Point Energy	-2061.45239614
CPCM Dielectric	-0.0312754	Eh
Nuclear Repulsion	2360.4353337	Eh
Dispersion correction	-0.019058820	Eh

Report data

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