tetraconazole_CONF146_water

Title:	tetraconazole_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206013
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF146_water
Cl	-1.707374	-0.408485	-2.508519
Cl	-4.738709	3.115944	0.112422
F	4.155203	1.186022	-1.074817
F	4.031600	1.253498	1.078361
F	4.854925	-1.484284	-0.951312
F	4.735886	-1.393262	1.227975
O	2.679467	-0.131127	-0.040040
N	-0.935663	-2.035161	0.899821
N	-1.918774	-1.906098	1.793489
N	-2.509218	-3.351370	0.181662
C	0.307706	-0.179225	-0.131154
C	0.276426	-1.248638	0.967580
C	1.526439	0.722404	0.005057
C	-0.953817	0.647757	-0.108965
C	-1.914421	0.604418	-1.116536
C	-1.222401	1.475874	0.979446
C	3.892116	0.421940	0.016286
C	-3.079949	1.355496	-1.060538
C	-2.371246	2.240581	1.064812
C	-1.305929	-2.887172	-0.054983
C	-3.293409	2.172184	0.034275
C	4.964039	-0.661744	0.115080
C	-2.830694	-2.717169	1.323451
H	0.390267	-0.687530	-1.093283
H	1.128812	-1.918896	0.873280
H	0.315760	-0.803134	1.960224
H	1.544373	1.440291	-0.816761
H	1.509332	1.271843	0.947966
H	-0.518442	1.528725	1.800134
H	-3.806428	1.299444	-1.858886
H	-2.541718	2.873280	1.924174
H	-0.669900	-3.154622	-0.883572
H	5.969356	-0.241218	0.152382
H	-3.772924	-2.857319	1.829398

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	1.733914
Cl2	C21	1.727913
F3	C17	1.357771
F4	C17	1.356078
F5	C22	1.351173
F6	C22	1.351187
O7	C13	1.435278
O7	C17	1.334006
N8	C12	1.446502
N8	N9	1.334843
N8	C20	1.332168
N9	C23	1.307811
N10	C23	1.345080
N10	C20	1.311253
C11	C12	1.533571
C11	C13	1.522103
C11	C14	1.508586
C11	H24	1.091276
C12	H26	1.088744
C12	H25	1.088439
C13	H28	1.091445
C13	H27	1.091361
C14	C16	1.393755
C14	C15	1.392781
C15	C18	1.387699
C16	C19	1.382718
C16	H29	1.082534
C17	C22	1.527465
C18	C21	1.382447
C18	H30	1.080867
C19	C21	1.384583
C19	H31	1.080681
C20	H32	1.078250
C22	H33	1.090365
C23	H34	1.078620

Solvation input


CPCM Dielectric	-0.03218822Eh
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	-2061.43154131	Eh
Nuclear Repulsion	2316.85498012	Eh
Electronic Energy	-4378.28652143	Eh
One Electron Energy	-7445.35503930	Eh
Two Electron Energy	3067.06851787	Eh
Potential Energy	-4117.31544617	Eh
Kinetic Energy	2055.88390486	Eh
Virial Ratio	2.00269842
Dispersion correction	-0.018747378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.27952	10.10953	1.83001
y	-4.50112	5.76416	1.26304
z	7.62163	-7.32504	0.29660
μ [Debye]			5.70189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43154131	Eh
Final Single Point Energy	-2061.45028869
CPCM Dielectric	-0.03218822	Eh
Nuclear Repulsion	2316.85498012	Eh
Dispersion correction	-0.018747378	Eh

Report data

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