hexaconazole_CONF5_water

Title:	hexaconazole_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208933
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF5_water
Cl	0.271584	0.025737	-2.507782
Cl	-2.276962	3.679731	0.382738
O	1.381619	-1.716283	1.624814
N	-0.882422	-2.590967	-0.102168
N	-1.240261	-2.773576	1.175081
N	-3.039571	-2.324399	-0.078615
C	1.185311	-1.310777	0.288190
C	2.587741	-1.096340	-0.299188
C	0.508193	-2.476923	-0.466517
C	3.461445	-0.061833	0.411287
C	0.308991	-0.050644	0.246521
C	3.251512	1.387824	-0.015304
C	-0.140173	0.584888	-0.913249
C	-0.084067	0.534648	1.449731
C	4.214768	2.329178	0.693087
C	-0.931682	1.723641	-0.882654
C	-0.869187	1.672440	1.515226
C	-1.961867	-2.305078	-0.827076
C	-1.291838	2.260811	0.338754
C	-2.538443	-2.607458	1.135388
H	2.513270	-0.846932	-1.357986
H	3.085273	-2.069395	-0.257218
H	1.027380	-3.400838	-0.212056
H	0.560026	-2.366774	-1.544813
H	3.348337	-0.147328	1.495096
H	4.503686	-0.321259	0.205995
H	2.227768	1.708615	0.184827
H	3.389057	1.467468	-1.097918
H	0.551634	-2.095669	1.955284
H	0.246726	0.100955	2.380974
H	4.072615	3.362698	0.375664
H	4.073592	2.295536	1.775219
H	5.253649	2.061672	0.489967
H	-1.258777	2.183090	-1.804849
H	-1.141833	2.086739	2.475706
H	-1.922838	-2.115310	-1.888058
H	-3.146714	-2.698820	2.021457

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	1.739175
Cl2	C19	1.727929
O3	C7	1.410509
O3	H29	0.970577
N4	C9	1.442070
N4	N5	1.338940
N4	C18	1.331325
N5	C20	1.309369
N6	C20	1.343523
N6	C18	1.312255
C7	C9	1.545305
C7	C8	1.535515
C7	C11	1.535450
C8	C10	1.529163
C8	H22	1.093680
C8	H21	1.090323
C9	H23	1.089919
C9	H24	1.085146
C10	C12	1.525633
C10	H26	1.093487
C10	H25	1.093044
C11	C13	1.396680
C11	C14	1.394552
C12	C15	1.521784
C12	H28	1.094219
C12	H27	1.091335
C13	C16	1.387148
C14	C17	1.383934
C14	H30	1.079225
C15	H33	1.091829
C15	H32	1.091821
C15	H31	1.090472
C16	C19	1.382064
C16	H34	1.080985
C17	C19	1.381630
C17	H35	1.080972
C18	H36	1.078526
C20	H37	1.078638

Solvation input


CPCM Dielectric	-0.02316348Eh
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	-1703.70478637	Eh
Nuclear Repulsion	1929.76667974	Eh
Electronic Energy	-3633.47146611	Eh
One Electron Energy	-6171.36387674	Eh
Two Electron Energy	2537.89241064	Eh
Potential Energy	-3402.69329971	Eh
Kinetic Energy	1698.98851334	Eh
Virial Ratio	2.00277593
Dispersion correction	-0.022669689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.42456	-27.44999	0.97458
y	-5.89039	5.46238	-0.42801
z	7.67556	-8.31053	-0.63497
μ [Debye]			3.15038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70478637	Eh
Final Single Point Energy	-1703.72745606
CPCM Dielectric	-0.02316348	Eh
Nuclear Repulsion	1929.76667974	Eh
Dispersion correction	-0.022669689	Eh

Report data

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