tetraconazole_CONF820_water

Title:	tetraconazole_CONF820_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433079
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_CONF820_water
Cl	-0.912833	-0.313516	-2.065444
Cl	-3.258080	3.592200	0.712546
F	3.622487	-1.068210	-0.374333
F	2.171373	0.373151	-1.063019
F	3.498774	2.370742	0.297723
F	4.698729	1.287742	-1.170355
O	2.389142	0.033317	1.138092
N	-1.633861	-2.728984	0.409628
N	-1.543741	-3.443745	-0.715299
N	-3.608785	-2.595169	-0.488119
C	0.326910	-1.258992	0.634593
C	-0.472900	-2.436465	1.212425
C	1.597503	-1.114609	1.465344
C	-0.522225	-0.012825	0.614851
C	-1.139014	0.469402	-0.537156
C	-0.797084	0.663485	1.802146
C	3.020900	0.100214	-0.041050
C	-1.975902	1.576482	-0.521977
C	-1.629602	1.767155	1.853647
C	-2.861181	-2.218598	0.519954
C	-2.212052	2.216587	0.680405
C	4.094583	1.186144	0.033985
C	-2.747984	-3.336283	-1.211046
H	0.605949	-1.538786	-0.381389
H	0.144991	-3.332351	1.255108
H	-0.808260	-2.220465	2.226744
H	1.366249	-0.979222	2.520753
H	2.193149	-2.025671	1.386814
H	-0.359228	0.318813	2.730350
H	-2.436739	1.925751	-1.435327
H	-1.820635	2.262790	2.795108
H	-3.170274	-1.607148	1.353309
H	4.838380	0.968859	0.800502
H	-3.022290	-3.818891	-2.135796

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	1.731988
Cl2	C21	1.728444
F3	C17	1.355802
F4	C17	1.356691
F5	C22	1.351968
F6	C22	1.351203
O7	C17	1.339391
O7	C13	1.432313
N8	C20	1.333784
N8	N9	1.335839
N8	C12	1.441486
N9	C23	1.306719
N10	C23	1.346422
N10	C20	1.310316
C11	C14	1.508096
C11	H24	1.090122
C11	C12	1.536238
C11	C13	1.524926
C12	H25	1.089139
C12	H26	1.089938
C13	H28	1.091327
C13	H27	1.088897
C14	C15	1.392872
C14	C16	1.393776
C15	C18	1.387890
C16	C19	1.383411
C16	H29	1.082626
C17	C22	1.528944
C18	C21	1.382470
C18	H30	1.081003
C19	H31	1.080970
C19	C21	1.384823
C20	H32	1.078837
C22	H33	1.089952
C23	H34	1.078572

Solvation input


CPCM Dielectric	-0.03863851Eh
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	-2061.43133047	Eh
Nuclear Repulsion	2412.88398468	Eh
Electronic Energy	-4474.31531515	Eh
One Electron Energy	-7638.27640382	Eh
Two Electron Energy	3163.96108867	Eh
Potential Energy	-4117.30463411	Eh
Kinetic Energy	2055.87330364	Eh
Virial Ratio	2.00270349
Dispersion correction	-0.020293967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.62738	10.88282	1.25545
y	-16.73994	15.99797	-0.74198
z	14.34869	-11.17838	3.17031
μ [Debye]			8.86995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43133047	Eh
Final Single Point Energy	-2061.45162443
CPCM Dielectric	-0.03863851	Eh
Nuclear Repulsion	2412.88398468	Eh
Dispersion correction	-0.020293967	Eh

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