tetraconazole_CONF621_water

Title:	tetraconazole_CONF621_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433098
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_CONF621_water
Cl	-1.548733	-0.103776	-2.307117
Cl	-2.933226	3.368591	1.505043
F	3.339531	0.622231	1.259730
F	4.371013	-0.707560	-0.089856
F	4.951370	1.882018	-0.522875
F	2.837999	2.369425	-0.780085
O	2.207048	-0.277460	-0.443128
N	-1.805683	-2.878030	0.213529
N	-2.751949	-2.521387	1.085621
N	-3.671898	-3.099533	-0.877979
C	0.207134	-1.508661	-0.144303
C	-0.398240	-2.751987	0.514823
C	1.674674	-1.421093	0.235785
C	-0.564108	-0.268129	0.229953
C	-1.387206	0.414884	-0.659441
C	-0.510320	0.215416	1.534932
C	3.377514	0.216135	-0.034436
C	-2.118309	1.533202	-0.283299
C	-1.225604	1.325083	1.944795
C	-2.367422	-3.203571	-0.950064
C	-2.026627	1.977664	1.022129
C	3.758984	1.392426	-0.931456
C	-3.846055	-2.674555	0.386647
H	0.165356	-1.656874	-1.224608
H	0.116221	-3.647639	0.167437
H	-0.300814	-2.716614	1.598500
H	1.800835	-1.334672	1.316939
H	2.193507	-2.323635	-0.093460
H	0.102921	-0.293222	2.268309
H	-2.746416	2.043894	-0.999677
H	-1.158735	1.670704	2.966620
H	-1.798382	-3.527904	-1.806753
H	3.821386	1.105083	-1.980934
H	-4.817370	-2.477823	0.812453

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	1.734917
Cl2	C21	1.729105
F3	C17	1.356916
F4	C17	1.357691
F5	C22	1.352192
F6	C22	1.351167
O7	C17	1.334412
O7	C13	1.432565
N8	C12	1.444839
N8	C20	1.332470
N8	N9	1.335349
N9	C23	1.307323
N10	C20	1.310602
N10	C23	1.345443
C11	C12	1.531922
C11	H24	1.091225
C11	C13	1.518489
C11	C14	1.507913
C12	H25	1.089743
C12	H26	1.088622
C13	H27	1.091915
C13	H28	1.091866
C14	C15	1.391050
C14	C16	1.392724
C15	C18	1.388031
C16	C19	1.382382
C16	H29	1.082875
C17	C22	1.527686
C18	C21	1.382062
C18	H30	1.080982
C19	H31	1.080764
C19	C21	1.385212
C20	H32	1.078385
C22	H33	1.089892
C23	H34	1.078641

Solvation input


CPCM Dielectric	-0.03783464Eh
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	-2061.43255552	Eh
Nuclear Repulsion	2368.45646958	Eh
Electronic Energy	-4429.88902509	Eh
One Electron Energy	-7549.06225494	Eh
Two Electron Energy	3119.17322984	Eh
Potential Energy	-4117.32297036	Eh
Kinetic Energy	2055.89041484	Eh
Virial Ratio	2.00269574
Dispersion correction	-0.019303131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68772	12.26753	1.57982
y	-20.64944	18.92490	-1.72455
z	3.97684	-4.14122	-0.16438
μ [Debye]			5.95937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43255552	Eh
Final Single Point Energy	-2061.45185865
CPCM Dielectric	-0.03783464	Eh
Nuclear Repulsion	2368.45646958	Eh
Dispersion correction	-0.019303131	Eh

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