azaconazole_CONF7_water

Title:	azaconazole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466191
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C12H12Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
azaconazole_CONF7_water
Cl	-0.761447	-1.103973	-2.473077
Cl	-3.896474	2.255248	0.219030
O	1.402908	-1.538097	1.473517
O	0.701733	-2.637122	-0.353019
N	2.358492	0.604402	-0.242988
N	2.966511	0.913787	0.907515
N	2.259037	2.773472	0.027056
C	0.948069	-1.365899	0.158036
C	2.087576	-0.752318	-0.672018
C	-0.297187	-0.478871	0.153029
C	1.179650	-2.891983	1.870056
C	0.306172	-3.434515	0.756384
C	-1.096690	-0.299186	-0.976168
C	-0.647963	0.229875	1.298470
C	-2.202062	0.537406	-0.965095
C	-1.746730	1.071433	1.337817
C	1.930686	1.752080	-0.746280
C	-2.517880	1.215393	0.199207
C	2.899666	2.223116	1.045284
H	1.839068	-0.695872	-1.728999
H	2.993930	-1.348088	-0.567719
H	0.692222	-2.914790	2.844183
H	2.135365	-3.415666	1.936424
H	0.498019	-4.479419	0.521566
H	-0.759282	-3.306191	0.969771
H	-0.054265	0.125934	2.194584
H	-2.806510	0.654549	-1.853852
H	-1.990394	1.601375	2.247837
H	1.393387	1.801867	-1.680109
H	3.329763	2.737552	1.889011
H	3.380634	0.207617	1.508689

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.732284
Cl2	C18	1.726908
O3	C8	1.402505
O3	C11	1.428319
O4	C8	1.392073
O4	C12	1.422350
N5	C17	1.324192
N5	N6	1.337559
N5	C9	1.448500
N6	H31	1.015669
N6	C19	1.318253
N7	C19	1.322908
N7	C17	1.322537
C8	C9	1.537513
C8	C10	1.528891
C9	H21	1.089632
C9	H20	1.087268
C10	C13	1.395198
C10	C14	1.391905
C11	H23	1.091806
C11	C12	1.515774
C11	H22	1.089509
C12	H24	1.088012
C12	H25	1.094163
C13	C15	1.386310
C14	H26	1.079954
C14	C16	1.384578
C15	C18	1.383838
C15	H27	1.081189
C16	H28	1.080901
C16	C18	1.382689
C17	H29	1.078520
C19	H30	1.077731

Solvation input


CPCM Dielectric	-0.11416819Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1699.52048372	Eh
Nuclear Repulsion	1784.56002144	Eh
Electronic Energy	-3484.08050516	Eh
One Electron Energy	-5857.25503354	Eh
Two Electron Energy	2373.17452839	Eh
Potential Energy	-3394.42918316	Eh
Kinetic Energy	1694.90869945	Eh
Virial Ratio	2.00272096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	16.44325	-11.43926	5.00398
y	-10.01840	9.50840	-0.51000
z	10.88412	-8.94267	1.94144
μ [Debye]			13.70431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.52048372	Eh
Dispersion correction	-0.0181891	Eh
Final Single Point Energy	-1699.53867282	Eh
CPCM Dielectric	-0.11416819	Eh
Nuclear Repulsion	1784.56002144	Eh

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