azaconazole_CONF14_water

Title:	azaconazole_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465178
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_CONF14_water
Cl	-1.047952	-1.707351	1.377018
Cl	-5.221279	1.244150	-0.124814
O	1.412102	1.490798	-0.638120
O	1.267255	0.132797	1.114497
N	2.515723	-1.158251	-0.937739
N	2.891847	-2.169592	-0.134742
N	4.625503	-1.122317	-0.930667
C	0.754776	0.350349	-0.162298
C	1.118862	-0.811537	-1.086383
C	-0.757911	0.550885	-0.143040
C	1.786887	2.293524	0.479567
C	1.442744	1.420752	1.685868
C	-1.624333	-0.311132	0.528816
C	-1.324582	1.622549	-0.824677
C	-2.995084	-0.106093	0.540357
C	-2.690395	1.850369	-0.831567
C	3.554347	-0.510599	-1.415389
C	-3.514620	0.981377	-0.140106
C	4.184705	-2.137260	-0.147968
H	0.931321	-0.525899	-2.120317
H	0.540514	-1.706705	-0.876612
H	1.233640	3.233882	0.481775
H	2.852699	2.510711	0.404813
H	2.242405	1.367697	2.422132
H	0.528340	1.755995	2.183003
H	-0.688727	2.305866	-1.369119
H	-3.644520	-0.786572	1.073564
H	-3.096768	2.696153	-1.368189
H	3.547947	0.330163	-2.089092
H	4.833619	-2.816688	0.377766
H	5.589717	-0.875529	-1.125156

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	1.732365
Cl2	C18	1.726838
O3	C11	1.426204
O3	C8	1.399681
O4	C12	1.419891
O4	C8	1.392900
N5	C9	1.446902
N5	C17	1.313904
N5	N6	1.345022
N6	C19	1.293330
N7	C19	1.355371
N7	C17	1.325341
N7	H31	1.014120
C8	C9	1.528552
C8	C10	1.526043
C9	H20	1.088935
C9	H21	1.086193
C10	C14	1.390758
C10	C13	1.394687
C11	C12	1.528178
C11	H22	1.091036
C11	H23	1.090281
C12	H24	1.088282
C12	H25	1.093465
C13	C15	1.386049
C14	C16	1.384700
C14	H26	1.080579
C15	H27	1.081262
C15	C18	1.384030
C16	H28	1.080950
C16	C18	1.382972
C17	H29	1.077403
C19	H30	1.076619

Solvation input


CPCM Dielectric	-0.11580365Eh
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	-1699.53300780	Eh
Nuclear Repulsion	1745.87579450	Eh
Electronic Energy	-3445.40880231	Eh
One Electron Energy	-5782.38535430	Eh
Two Electron Energy	2336.97655200	Eh
Potential Energy	-3394.46324583	Eh
Kinetic Energy	1694.93023802	Eh
Virial Ratio	2.00271561

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.16588	-15.35549	7.81038
y	7.15655	-7.10264	0.05392
z	-3.67257	1.44873	-2.22383
μ [Debye]			20.64191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.5330078	Eh
Dispersion correction	-0.0167465	Eh
Final Single Point Energy	-1699.54975431	Eh
CPCM Dielectric	-0.11580365	Eh
Nuclear Repulsion	1745.8757945	Eh

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