tetraconazole_CONF474_water

Title:	tetraconazole_CONF474_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433112
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_CONF474_water
Cl	-0.733192	1.040783	-2.758859
Cl	-3.743990	3.306156	1.029006
F	4.071639	-1.120621	0.863738
F	3.398190	-0.450662	-1.073204
F	3.301599	2.132137	-0.192956
F	5.241568	1.167093	0.083479
O	2.064111	-0.157862	0.698073
N	-1.540811	-2.660044	-0.043455
N	-1.142553	-3.317800	1.049642
N	-3.345055	-2.898840	1.145728
C	0.195905	-0.960141	-0.605342
C	-0.608969	-2.193984	-1.040444
C	1.245326	-1.312100	0.438901
C	-0.735090	0.150912	-0.188260
C	-1.234436	1.080233	-1.099218
C	-1.214906	0.236862	1.117384
C	3.322823	-0.166147	0.252160
C	-2.151523	2.056344	-0.740672
C	-2.134618	1.194323	1.508101
C	-2.845974	-2.404581	0.038668
C	-2.594223	2.101024	0.569169
C	3.962469	1.194883	0.521690
C	-2.257354	-3.438306	1.724499
H	0.737591	-0.660919	-1.504840
H	-1.184645	-1.954684	-1.933355
H	0.062135	-3.011022	-1.303168
H	0.819276	-1.604797	1.395788
H	1.838048	-2.158696	0.087279
H	-0.871936	-0.462876	1.868367
H	-2.513261	2.764310	-1.473111
H	-2.485538	1.224125	2.529968
H	-3.388901	-1.878240	-0.730527
H	3.941519	1.457992	1.579327
H	-2.286969	-3.947804	2.674755

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	1.734131
Cl2	C21	1.727934
F3	C17	1.358593
F4	C17	1.357652
F5	C22	1.351264
F6	C22	1.352367
O7	C17	1.335389
O7	C13	1.438695
N8	N9	1.336456
N8	C20	1.332462
N8	C12	1.442057
N9	C23	1.308715
N10	C23	1.345025
N10	C20	1.311089
C11	C14	1.508359
C11	H24	1.091812
C11	C12	1.536068
C11	C13	1.521711
C12	H26	1.089475
C12	H25	1.089017
C13	H28	1.091642
C13	H27	1.087577
C14	C15	1.393854
C14	C16	1.393670
C15	C18	1.386505
C16	H29	1.082237
C16	C19	1.383930
C17	C22	1.527808
C18	H30	1.080989
C18	C21	1.383352
C19	H31	1.080854
C19	C21	1.383812
C20	H32	1.078641
C22	H33	1.090074
C23	H34	1.078634

Solvation input


CPCM Dielectric	-0.03042349Eh
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	-2061.43220464	Eh
Nuclear Repulsion	2358.83341876	Eh
Electronic Energy	-4420.26562340	Eh
One Electron Energy	-7529.45335154	Eh
Two Electron Energy	3109.18772814	Eh
Potential Energy	-4117.30447137	Eh
Kinetic Energy	2055.87226673	Eh
Virial Ratio	2.00270442
Dispersion correction	-0.019437277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.87561	13.79431	-0.08130
y	-17.30178	16.83773	-0.46405
z	5.55690	-5.69077	-0.13387
μ [Debye]			1.24489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43220464	Eh
Final Single Point Energy	-2061.45164192
CPCM Dielectric	-0.03042349	Eh
Nuclear Repulsion	2358.83341876	Eh
Dispersion correction	-0.019437277	Eh

Report data

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