tetraconazole_CONF86_water

Title:	tetraconazole_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433076
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_CONF86_water
Cl	-0.924571	0.657664	-2.931247
Cl	-3.103541	3.572067	0.979707
F	3.635681	-0.817626	-0.989293
F	2.268502	0.844652	-1.157143
F	4.637221	0.243216	1.353455
F	3.248183	1.918700	1.168538
O	2.121899	-0.502396	0.627265
N	-1.568505	-2.772286	0.129451
N	-1.109919	-3.581515	1.090458
N	-3.154480	-2.819907	1.616808
C	0.168659	-1.195852	-0.736748
C	-0.762235	-2.389709	-1.004266
C	1.279102	-1.592447	0.230380
C	-0.618336	0.014228	-0.306708
C	-1.165397	0.901792	-1.231690
C	-0.888275	0.266357	1.036548
C	2.938564	0.081464	-0.253063
C	-1.928256	1.995955	-0.854322
C	-1.647233	1.348381	1.448541
C	-2.776446	-2.320036	0.465070
C	-2.158277	2.209223	0.492989
C	3.934571	0.986931	0.470670
C	-2.095192	-3.577640	1.951612
H	0.624203	-1.002922	-1.709019
H	-1.438014	-2.141081	-1.821311
H	-0.183303	-3.256246	-1.321971
H	0.887925	-1.970223	1.171901
H	1.871453	-2.395964	-0.211205
H	-0.500999	-0.394356	1.801133
H	-2.332605	2.666410	-1.599717
H	-1.831738	1.512192	2.500753
H	-3.349627	-1.654104	-0.160855
H	4.619796	1.478389	-0.220713
H	-2.047712	-4.158624	2.859394

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	1.733808
Cl2	C21	1.728514
F3	C17	1.355127
F4	C17	1.359706
F5	C22	1.351347
F6	C22	1.351422
O7	C13	1.433888
O7	C17	1.335220
N8	C12	1.442827
N8	N9	1.337418
N8	C20	1.332776
N9	C23	1.308573
N10	C23	1.344747
N10	C20	1.311214
C11	C12	1.537343
C11	H24	1.090896
C11	C13	1.525027
C11	C14	1.506184
C12	H26	1.089488
C12	H25	1.089062
C13	H28	1.091566
C13	H27	1.087288
C14	C16	1.393116
C14	C15	1.393785
C15	C18	1.386201
C16	C19	1.384388
C16	H29	1.082180
C17	C22	1.528296
C18	C21	1.383344
C18	H30	1.081028
C19	C21	1.383942
C19	H31	1.080753
C20	H32	1.078788
C22	H33	1.090447
C23	H34	1.078826

Solvation input


CPCM Dielectric	-0.03046385Eh
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	-2061.43066112	Eh
Nuclear Repulsion	2398.23482741	Eh
Electronic Energy	-4459.66548853	Eh
One Electron Energy	-7608.44853692	Eh
Two Electron Energy	3148.78304839	Eh
Potential Energy	-4117.30632420	Eh
Kinetic Energy	2055.87566308	Eh
Virial Ratio	2.00270201
Dispersion correction	-0.020202677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.81328	11.35638	0.54310
y	-18.42601	17.99905	-0.42696
z	3.40349	-4.85126	-1.44777
μ [Debye]			4.07743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43066112	Eh
Final Single Point Energy	-2061.4508638
CPCM Dielectric	-0.03046385	Eh
Nuclear Repulsion	2398.23482741	Eh
Dispersion correction	-0.020202677	Eh

Report data

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