tetraconazole_CONF66_water

Title:	tetraconazole_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433091
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_CONF66_water
Cl	-1.383483	-0.186108	-2.276434
Cl	-4.813329	3.015483	0.268991
F	3.159064	0.428695	-1.405353
F	4.148876	1.616095	0.101440
F	4.345817	-1.840673	-0.448090
F	5.318005	-0.680882	1.127023
O	2.729109	0.025468	0.752178
N	-0.941730	-2.140074	0.789352
N	-2.139349	-2.005224	1.364803
N	-2.251432	-3.447017	-0.351482
C	0.352647	-0.095064	0.306893
C	0.194108	-1.340813	1.187748
C	1.503505	0.774957	0.802199
C	-0.929657	0.695954	0.263290
C	-1.777012	0.705630	-0.841947
C	-1.343150	1.421828	1.378404
C	3.654620	0.375044	-0.142618
C	-2.970499	1.412173	-0.853834
C	-2.524646	2.140496	1.398884
C	-1.029293	-2.988088	-0.234792
C	-3.330319	2.127966	0.273096
C	4.816779	-0.615761	-0.126031
C	-2.883486	-2.807266	0.649583
H	0.602752	-0.423527	-0.703313
H	1.084647	-1.964887	1.131171
H	0.050864	-1.067062	2.232230
H	1.561024	1.691316	0.213503
H	1.373863	1.062797	1.845185
H	-0.733344	1.427365	2.272585
H	-3.605717	1.400154	-1.728374
H	-2.809176	2.695118	2.281733
H	-0.184970	-3.252519	-0.851796
H	5.606416	-0.332704	-0.822701
H	-3.931356	-2.943561	0.866238

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	1.734305
Cl2	C21	1.728300
F3	C17	1.357554
F4	C17	1.357962
F5	C22	1.351272
F6	C22	1.351152
O7	C13	1.437477
O7	C17	1.333954
N8	N9	1.335522
N8	C20	1.332541
N8	C12	1.444876
N9	C23	1.307115
N10	C23	1.345699
N10	C20	1.310670
C11	C13	1.525365
C11	H24	1.091310
C11	C12	1.533927
C11	C14	1.507287
C12	H25	1.088912
C12	H26	1.089220
C13	H27	1.090681
C13	H28	1.089715
C14	C15	1.392714
C14	C16	1.393323
C15	C18	1.386995
C16	C19	1.383053
C16	H29	1.082337
C17	C22	1.527280
C18	C21	1.382679
C18	H30	1.080956
C19	H31	1.080734
C19	C21	1.384437
C20	H32	1.078656
C22	H33	1.090411
C23	H34	1.078678

Solvation input


CPCM Dielectric	-0.03262742Eh
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	-2061.43084340	Eh
Nuclear Repulsion	2342.14532363	Eh
Electronic Energy	-4403.57616704	Eh
One Electron Energy	-7496.20788371	Eh
Two Electron Energy	3092.63171667	Eh
Potential Energy	-4117.31578537	Eh
Kinetic Energy	2055.88494197	Eh
Virial Ratio	2.00269757
Dispersion correction	-0.019280040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.27214	9.95019	1.67805
y	-5.05563	6.19027	1.13464
z	9.51014	-8.93874	0.57140
μ [Debye]			5.34973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4308434	Eh
Final Single Point Energy	-2061.45012344
CPCM Dielectric	-0.03262742	Eh
Nuclear Repulsion	2342.14532363	Eh
Dispersion correction	-0.019280040	Eh

Report data

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