azaconazole_CONF7_water

Title:	azaconazole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210681
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF7_water
Cl	0.795784	-0.750591	2.233626
Cl	4.454396	-2.590871	-1.168624
O	-1.436955	0.448323	-1.506022
O	-1.635044	-0.361135	0.583734
N	-1.719439	2.438377	0.505387
N	-2.300446	3.165571	-0.455016
N	-3.643058	3.015071	1.338760
C	-0.770387	0.319952	-0.276710
C	-0.492907	1.718839	0.290973
C	0.541683	-0.433502	-0.476626
C	-2.708108	-0.184549	-1.420312
C	-2.545350	-1.093101	-0.222591
C	1.296758	-0.931874	0.584977
C	1.048481	-0.620979	-1.759013
C	2.497059	-1.596018	0.381694
C	2.244110	-1.280036	-1.991140
C	-2.536881	2.347552	1.555424
C	2.959144	-1.764915	-0.911330
C	-3.441975	3.488002	0.093899
H	0.130268	2.282391	-0.400557
H	0.041315	1.658725	1.237047
H	-2.908777	-0.723372	-2.345356
H	-3.494304	0.560631	-1.267609
H	-3.465944	-1.246359	0.337820
H	-2.132761	-2.068961	-0.500173
H	0.499455	-0.245945	-2.610129
H	3.059407	-1.973659	1.224116
H	2.604254	-1.409007	-3.001929
H	-2.279463	1.811364	2.454687
H	-4.160979	4.102922	-0.424435

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	C13	1.732594
Cl2	C18	1.727479
O3	C11	1.422569
O3	C8	1.404279
O4	C12	1.419363
O4	C8	1.397095
N5	C9	1.438085
N5	N6	1.337443
N5	C17	1.333806
N6	C19	1.307042
N7	C19	1.346765
N7	C17	1.310020
C8	C9	1.534974
C8	C10	1.526167
C9	H20	1.088187
C9	H21	1.088147
C10	C13	1.394817
C10	C14	1.391585
C11	C12	1.512115
C11	H23	1.093945
C11	H22	1.089176
C12	H25	1.095255
C12	H24	1.088596
C13	C15	1.386771
C14	C16	1.384835
C14	H26	1.080036
C15	C18	1.383459
C15	H27	1.080982
C16	C18	1.382885
C16	H28	1.080755
C17	H29	1.078163
C19	H30	1.078779

Solvation input


CPCM Dielectric	-0.02673177Eh
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	-1699.07934882	Eh
Nuclear Repulsion	1724.22616582	Eh
Electronic Energy	-3423.30551464	Eh
One Electron Energy	-5758.30736529	Eh
Two Electron Energy	2335.00185065	Eh
Potential Energy	-3393.67490176	Eh
Kinetic Energy	1694.59555295	Eh
Virial Ratio	2.00264594
Dispersion correction	-0.016500291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.35334	18.67185	0.31851
y	6.95740	-8.17973	-1.22233
z	-6.07860	5.51070	-0.56791
μ [Debye]			3.52024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.07934882	Eh
CPCM Dielectric	-0.02673177	Eh
Nuclear Repulsion	1724.22616582	Eh
Dispersion correction	-0.016500291	Eh

Report data

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