azaconazole_CONF19_water

Title:	azaconazole_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465183
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_CONF19_water
Cl	-0.095464	0.200041	2.859618
Cl	-4.370323	-0.778431	-0.157699
O	1.729052	1.731191	-0.980663
O	1.622790	1.945223	1.251764
N	2.022209	-1.173241	-0.623581
N	2.449202	-1.072124	-1.895874
N	1.123491	-2.783332	-1.652029
C	1.380814	1.060593	0.191765
C	2.314613	-0.148513	0.356746
C	-0.083189	0.621588	0.152768
C	1.517982	3.114548	-0.728347
C	1.939759	3.229980	0.720928
C	-0.803142	0.225558	1.279010
C	-0.730336	0.534969	-1.077616
C	-2.120741	-0.199397	1.192591
C	-2.040947	0.105280	-1.194334
C	1.210541	-2.195781	-0.468260
C	-2.729521	-0.250291	-0.048433
C	1.892915	-2.066954	-2.507893
H	2.195540	-0.594745	1.341694
H	3.353109	0.156689	0.240782
H	0.467853	3.388340	-0.874862
H	2.135155	3.694252	-1.412114
H	3.011639	3.421776	0.821639
H	1.389605	3.997044	1.266240
H	-0.202778	0.811563	-1.979745
H	-2.659172	-0.490272	2.084084
H	-2.509611	0.052078	-2.166921
H	0.725512	-2.504590	0.444301
H	2.017691	-2.311139	-3.549083
H	0.576888	-3.610629	-1.865789

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	1.731988
Cl2	C18	1.727166
O3	C8	1.394833
O3	C11	1.421932
O4	C8	1.401685
O4	C12	1.425783
N5	C17	1.314731
N5	C9	1.447967
N5	N6	1.345837
N6	C19	1.293719
N7	C17	1.324426
N7	H31	1.014341
N7	C19	1.355623
C8	C9	1.536599
C8	C10	1.528905
C9	H21	1.088609
C9	H20	1.087853
C10	C13	1.394128
C10	C14	1.392892
C11	C12	1.513809
C11	H23	1.088346
C11	H22	1.095080
C12	H24	1.093552
C12	H25	1.090148
C13	C15	1.387127
C14	H26	1.081045
C14	C16	1.384181
C15	C18	1.383237
C15	H27	1.081331
C16	H28	1.080926
C16	C18	1.383349
C17	H29	1.078603
C19	H30	1.076695

Solvation input


CPCM Dielectric	-0.11769141Eh
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	-1699.53050049	Eh
Nuclear Repulsion	1784.63946462	Eh
Electronic Energy	-3484.16996511	Eh
One Electron Energy	-5858.56222106	Eh
Two Electron Energy	2374.39225595	Eh
Potential Energy	-3394.44196141	Eh
Kinetic Energy	1694.91146092	Eh
Virial Ratio	2.00272524

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.77609	-13.51733	2.25876
y	5.80183	-9.31767	-3.51583
z	-9.24386	6.77714	-2.46672
μ [Debye]			12.33434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.53050049	Eh
Dispersion correction	-0.01800473	Eh
Final Single Point Energy	-1699.54850522	Eh
CPCM Dielectric	-0.11769141	Eh
Nuclear Repulsion	1784.63946462	Eh

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