diniconazole_Z_CONF4_octanol

Title:	diniconazole_Z_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438162
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF4_octanol
Cl	-1.256013	0.848078	2.052934
Cl	-5.353797	-0.594477	-1.061209
O	2.769820	2.403536	-0.107450
N	1.186557	-0.714745	0.875771
N	1.715930	-0.845748	2.098194
N	0.542272	-2.671908	1.558181
C	3.746693	0.379249	-0.917439
C	2.796972	1.020324	0.125732
C	5.147715	0.956894	-0.696481
C	3.294213	0.673098	-2.346925
C	3.813392	-1.135405	-0.715090
C	1.388692	0.453779	0.111205
C	0.395203	1.011246	-0.579665
C	-1.014140	0.596960	-0.640876
C	0.488450	-1.820182	0.568728
C	-1.850592	0.491902	0.470855
C	-1.579475	0.340378	-1.890702
C	1.300770	-2.026234	2.469187
C	-3.182450	0.124718	0.352191
C	-2.903274	-0.030624	-2.038245
C	-3.694987	-0.137923	-0.906269
H	3.220706	0.806040	1.116410
H	5.863936	0.485136	-1.372202
H	5.187097	2.031057	-0.877426
H	5.497006	0.777199	0.323012
H	3.986510	0.216754	-3.057639
H	3.268151	1.741627	-2.564424
H	2.305158	0.262369	-2.558291
H	4.596544	-1.558539	-1.347348
H	2.886343	-1.639188	-0.992595
H	4.051205	-1.406166	0.316243
H	0.655664	1.854630	-1.208145
H	2.322460	2.830273	0.630442
H	-0.006326	-1.965154	-0.378368
H	-0.957096	0.425584	-2.772576
H	1.554907	-2.443033	3.431106
H	-3.809323	0.053584	1.230305
H	-3.307772	-0.230808	-3.020766

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	C16	1.727240
Cl2	C21	1.727454
O3	C8	1.402992
O3	H33	0.962663
N4	C15	1.342989
N4	C12	1.410981
N4	N5	1.338550
N5	C18	1.305198
N6	C15	1.306657
N6	C18	1.349869
C7	C10	1.527912
C7	C11	1.529565
C7	C8	1.549565
C7	C9	1.531456
C8	H22	1.098595
C8	C12	1.518037
C9	H24	1.090008
C9	H25	1.092548
C9	H23	1.091846
C10	H27	1.090752
C10	H28	1.091606
C10	H26	1.092080
C11	H30	1.090975
C11	H31	1.092481
C11	H29	1.091842
C12	C13	1.332325
C13	H32	1.083570
C13	C14	1.470247
C14	C17	1.395530
C14	C16	1.395219
C15	H34	1.078337
C16	C19	1.386633
C17	H35	1.082736
C17	C20	1.382699
C18	H36	1.078701
C19	H37	1.081256
C19	C21	1.383978
C20	H38	1.081221
C20	C21	1.385530

Solvation input


CPCM Dielectric	-0.02297241Eh
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	-1741.79903310	Eh
Nuclear Repulsion	1997.90548433	Eh
Electronic Energy	-3739.70451743	Eh
One Electron Energy	-6358.09682613	Eh
Two Electron Energy	2618.39230870	Eh
Potential Energy	-3478.70537900	Eh
Kinetic Energy	1736.90634590	Eh
Virial Ratio	2.00281690
Dispersion correction	-0.022780108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.19677	-43.88224	0.31453
y	1.72537	-1.06345	0.66191
z	-13.76449	12.56630	-1.19819
μ [Debye]			3.57003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.7990331	Eh
Final Single Point Energy	-1741.82181321
CPCM Dielectric	-0.02297241	Eh
Nuclear Repulsion	1997.90548433	Eh
Dispersion correction	-0.022780108	Eh

Report data

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