diniconazole_Z_CONF8_water

Title:	diniconazole_Z_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209751
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF8_water
Cl	-1.131868	2.413523	-1.305271
Cl	-5.377617	-0.644763	-0.151154
O	2.735117	1.366069	1.982553
N	1.249912	-1.388725	0.246952
N	1.768097	-2.421454	0.925581
N	0.677747	-3.146518	-0.895424
C	3.659995	0.807838	-0.233042
C	2.829056	0.358751	1.002187
C	3.741725	-0.327676	-1.255141
C	5.082407	1.123393	0.243108
C	3.062510	2.046814	-0.894931
C	1.416055	-0.049727	0.667127
C	0.370354	0.773788	0.720197
C	-1.032265	0.402514	0.494465
C	0.607218	-1.843005	-0.835865
C	-1.829468	1.116803	-0.397780
C	-1.630983	-0.649264	1.187857
C	1.397181	-3.445345	0.204807
C	-3.163258	0.808556	-0.608630
C	-2.959566	-0.982803	0.997066
C	-3.714675	-0.246908	0.097182
H	3.334683	-0.525262	1.416273
H	4.476149	-0.082074	-2.024032
H	4.052815	-1.271144	-0.800476
H	2.796082	-0.495478	-1.771921
H	5.724535	1.343942	-0.610885
H	5.526366	0.279567	0.776482
H	5.129996	1.999110	0.894504
H	2.066092	1.858463	-1.298007
H	3.692054	2.364871	-1.727940
H	2.990398	2.887706	-0.204080
H	0.565516	1.813525	0.951780
H	3.626454	1.609538	2.252208
H	0.128065	-1.196392	-1.553302
H	-1.048929	-1.210772	1.906682
H	1.654176	-4.454622	0.484521
H	-3.754917	1.377269	-1.311973
H	-3.399058	-1.800177	1.550805

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	1.729644
Cl2	C21	1.727812
O3	C8	1.408770
O3	H33	0.962534
N4	C12	1.413176
N4	N5	1.339993
N4	C15	1.338626
N5	C18	1.305927
N6	C18	1.348106
N6	C15	1.306778
C7	C8	1.554969
C7	C10	1.532824
C7	C9	1.529954
C7	C11	1.526482
C8	C12	1.508539
C8	H22	1.099366
C9	H24	1.092533
C9	H23	1.091280
C9	H25	1.090624
C10	H27	1.092534
C10	H28	1.092457
C10	H26	1.090997
C11	H30	1.091508
C11	H29	1.091236
C11	H31	1.090676
C12	C13	1.332098
C13	C14	1.468380
C13	H32	1.082946
C14	C17	1.394809
C14	C16	1.393500
C15	H34	1.078152
C16	C19	1.385088
C17	C20	1.383034
C17	H35	1.082029
C18	H36	1.078391
C19	C21	1.384282
C19	H37	1.080827
C20	C21	1.386190
C20	H38	1.080685

Solvation input


CPCM Dielectric	-0.02622915Eh
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	-1741.79045668	Eh
Nuclear Repulsion	1980.62889695	Eh
Electronic Energy	-3722.41935363	Eh
One Electron Energy	-6323.55248273	Eh
Two Electron Energy	2601.13312910	Eh
Potential Energy	-3478.71199997	Eh
Kinetic Energy	1736.92154329	Eh
Virial Ratio	2.00280319
Dispersion correction	-0.022765734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.16961	-42.89312	1.27649
y	2.21996	-1.40432	0.81564
z	1.00010	-0.85205	0.14805
μ [Debye]			3.86873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.79045668	Eh
Final Single Point Energy	-1741.81322241
CPCM Dielectric	-0.02622915	Eh
Nuclear Repulsion	1980.62889695	Eh
Dispersion correction	-0.022765734	Eh

Report data

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