hexaconazole_CONF9_octanol

Title:	hexaconazole_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208952
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_CONF9_octanol
Cl	0.145392	0.405671	-2.416455
Cl	-3.368660	3.392139	0.220588
O	1.393552	-0.938131	1.829302
N	-0.445987	-2.356606	-0.049740
N	-0.845750	-2.603361	1.200792
N	-2.553119	-2.840783	-0.218174
C	1.205780	-0.603369	0.474623
C	2.523237	0.035515	0.012662
C	0.900818	-1.901060	-0.304876
C	3.727764	-0.901935	0.007487
C	0.058664	0.413325	0.340078
C	5.035099	-0.189474	-0.334232
C	-0.466035	0.894774	-0.861690
C	-0.518980	0.925814	1.501456
C	5.487273	0.821076	0.710124
C	-1.513162	1.804395	-0.908966
C	-1.560482	1.836987	1.489145
C	-1.475441	-2.493568	-0.884192
C	-2.058120	2.266897	0.273771
C	-2.115854	-2.888854	1.052004
H	2.706544	0.883403	0.678467
H	2.399523	0.457833	-0.985907
H	1.595521	-2.678143	0.015223
H	1.015752	-1.788363	-1.378266
H	3.830646	-1.392391	0.979166
H	3.573056	-1.698292	-0.726463
H	4.940491	0.303627	-1.306928
H	5.816105	-0.944740	-0.455781
H	0.677855	-1.532395	2.105715
H	-0.141698	0.607136	2.461671
H	6.460858	1.240956	0.452482
H	4.795359	1.658925	0.807187
H	5.581267	0.357239	1.694455
H	-1.894165	2.144639	-1.861724
H	-1.973024	2.198313	2.420846
H	-1.395211	-2.341660	-1.949072
H	-2.745205	-3.143215	1.890477

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	1.740793
Cl2	C19	1.728153
O3	C7	1.408005
O3	H29	0.970451
N4	C9	1.444472
N4	N5	1.335863
N4	C18	1.332233
N5	C20	1.310270
N6	C20	1.344196
N6	C18	1.313594
C7	C9	1.544222
C7	C11	1.538715
C7	C8	1.535342
C8	C10	1.526344
C8	H21	1.093532
C8	H22	1.091237
C9	H23	1.090382
C9	H24	1.085392
C10	C12	1.527579
C10	H26	1.093984
C10	H25	1.093294
C11	C13	1.396907
C11	C14	1.394674
C12	C15	1.521957
C12	H27	1.094640
C12	H28	1.093239
C13	C16	1.387847
C14	C17	1.383877
C14	H30	1.079773
C15	H33	1.092194
C15	H31	1.091122
C15	H32	1.090943
C16	C19	1.381939
C16	H34	1.081054
C17	C19	1.381883
C17	H35	1.081117
C18	H36	1.078648
C20	H37	1.078805

Solvation input


CPCM Dielectric	-0.01973083Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1703.71563109	Eh
Nuclear Repulsion	1885.56866775	Eh
Electronic Energy	-3589.28429884	Eh
One Electron Energy	-6082.94899191	Eh
Two Electron Energy	2493.66469307	Eh
Potential Energy	-3402.67005056	Eh
Kinetic Energy	1698.95441947	Eh
Virial Ratio	2.00280244
Dispersion correction	-0.020820305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.36683	-36.20688	1.15995
y	-10.67853	10.46822	-0.21031
z	7.51322	-8.02093	-0.50771
μ [Debye]			3.26250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71563109	Eh
Final Single Point Energy	-1703.73645139
CPCM Dielectric	-0.01973083	Eh
Nuclear Repulsion	1885.56866775	Eh
Dispersion correction	-0.020820305	Eh

Report data

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