propiconazole_RR_CONF111_water

Title:	propiconazole_RR_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434782
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF111_water
Cl	-0.042077	-0.510607	1.716943
Cl	1.894193	-4.170108	-1.611517
O	-1.352766	1.529122	0.095111
O	-0.926951	1.804031	-2.067581
N	1.520039	2.144722	0.617916
N	1.133328	2.627756	1.801257
N	2.962568	1.347513	2.034007
C	-0.344893	1.405294	-0.857542
C	-2.613212	1.305343	-0.546164
C	-2.254638	1.307670	-2.037199
C	-3.278170	0.022020	-0.090618
C	0.785864	2.404950	-0.590651
C	0.192794	-0.025625	-0.976449
C	-3.724095	0.039272	1.364953
C	0.357718	-0.915072	0.084684
C	0.602040	-0.462872	-2.235708
C	-4.316047	-1.291520	1.800648
C	0.877296	-2.189301	-0.105761
C	1.124644	-1.724739	-2.452878
C	2.601645	1.379419	0.775841
C	1.252422	-2.583872	-1.375903
C	2.025479	2.123005	2.611211
H	-3.252974	2.157677	-0.298969
H	-2.307304	0.301090	-2.467531
H	-2.887747	1.968345	-2.627001
H	-2.605111	-0.822489	-0.272549
H	-4.150224	-0.141467	-0.733067
H	0.373143	3.411419	-0.533526
H	1.485831	2.376138	-1.425177
H	-4.461247	0.834947	1.506872
H	-2.877389	0.284651	2.008816
H	0.507414	0.199686	-3.084565
H	-3.583818	-2.096027	1.709383
H	-4.642006	-1.261710	2.840921
H	-5.180864	-1.563942	1.192668
H	0.986942	-2.860191	0.734678
H	1.422699	-2.025942	-3.447025
H	3.101243	0.892636	-0.047181
H	2.005087	2.330184	3.669584

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	1.728496
Cl2	C21	1.727289
O3	C8	1.392368
O3	C9	1.431794
O4	C8	1.400706
O4	C10	1.417762
N5	C20	1.334354
N5	C12	1.437834
N5	N6	1.335351
N6	C22	1.306420
N7	C20	1.309299
N7	C22	1.346361
C8	C13	1.533224
C8	C12	1.532695
C9	H23	1.094017
C9	C10	1.533547
C9	C11	1.515457
C10	H25	1.088662
C10	H24	1.095976
C11	C14	1.522443
C11	H26	1.095127
C11	H27	1.095421
C12	H29	1.089595
C12	H28	1.089303
C13	C15	1.394388
C13	C16	1.394418
C14	H31	1.091642
C14	C17	1.520278
C14	H30	1.093907
C15	C18	1.389205
C16	C19	1.382963
C16	H32	1.080970
C17	H33	1.091659
C17	H34	1.090553
C17	H35	1.091678
C18	H36	1.080950
C18	C21	1.381907
C19	H37	1.080689
C19	C21	1.383587
C20	H38	1.078852
C22	H39	1.078653

Solvation input


CPCM Dielectric	-0.03214481Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03299788	Eh
Nuclear Repulsion	2246.15273118	Eh
Electronic Energy	-4063.18572906	Eh
One Electron Energy	-6958.22160697	Eh
Two Electron Energy	2895.03587791	Eh
Potential Energy	-3628.96808832	Eh
Kinetic Energy	1811.93509044	Eh
Virial Ratio	2.00281352
Dispersion correction	-0.024010430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.98125	25.68357	-1.29768
y	10.62306	-10.61933	0.00374
z	-0.47150	-1.99481	-2.46631
μ [Debye]			7.08368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03299788	Eh
Final Single Point Energy	-1817.05700831
CPCM Dielectric	-0.03214481	Eh
Nuclear Repulsion	2246.15273118	Eh
Dispersion correction	-0.024010430	Eh

Report data

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