diniconazole_Z_CONF3_octanol

Title:	diniconazole_Z_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466473
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_Z_CONF3_octanol
Cl	1.239625	-2.787918	0.086113
Cl	5.438696	0.546676	0.160481
O	-3.316673	1.087994	-1.463497
N	-1.210359	1.126449	0.421521
N	-1.782025	2.336740	0.368171
N	-0.621458	2.247074	2.203068
C	-3.676761	-0.885613	0.009241
C	-2.792161	-0.153568	-1.031770
C	-2.957324	-2.161216	0.445552
C	-4.985046	-1.280069	-0.686315
C	-4.009200	-0.034381	1.235708
C	-1.381155	0.135291	-0.588451
C	-0.314796	-0.498348	-1.066260
C	1.090947	-0.225428	-0.738983
C	-0.508538	1.104569	1.552925
C	1.913258	-1.228660	-0.232094
C	1.654125	1.029252	-0.962105
C	-1.419194	2.992069	1.452011
C	3.250001	-1.007159	0.050193
C	2.987082	1.278879	-0.687783
C	3.773175	0.254404	-0.183847
H	-2.690773	-0.836139	-1.885123
H	-2.041955	-1.953221	1.002264
H	-3.604262	-2.751317	1.096500
H	-2.692037	-2.789987	-0.407853
H	-4.801306	-1.853938	-1.597401
H	-5.605742	-0.419523	-0.949249
H	-5.587836	-1.901360	-0.022329
H	-4.746122	-0.555283	1.850153
H	-4.444702	0.930614	0.971098
H	-3.146302	0.140467	1.879696
H	-0.510646	-1.295603	-1.775015
H	-2.435029	2.562667	-0.383321
H	0.050752	0.237918	1.869938
H	1.042898	1.822543	-1.373939
H	-1.752090	3.995738	1.664285
H	3.868089	-1.800985	0.446922
H	3.405582	2.258285	-0.873729
H	-4.247294	0.990924	-1.697315

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	C16	1.728098
Cl2	C21	1.725672
O3	C8	1.415266
O3	H39	0.964442
N4	C15	1.331580
N4	C12	1.425345
N4	N5	1.339572
N5	H33	1.020881
N5	C18	1.317502
N6	C15	1.319377
N6	C18	1.324948
C7	C9	1.528110
C7	C10	1.533298
C7	C11	1.529488
C7	C8	1.549874
C8	H22	1.097449
C8	C12	1.506954
C9	H23	1.091371
C9	H24	1.091092
C9	H25	1.092717
C10	H28	1.090979
C10	H26	1.092320
C10	H27	1.093132
C11	H29	1.091758
C11	H31	1.090819
C11	H30	1.091282
C12	C13	1.329256
C13	C14	1.468914
C13	H32	1.084577
C14	C16	1.392697
C14	C17	1.393260
C15	H34	1.079067
C16	C19	1.384063
C17	C20	1.383597
C17	H35	1.082828
C18	H36	1.078532
C19	C21	1.385650
C19	H37	1.081474
C20	C21	1.386161
C20	H38	1.081182

Solvation input


CPCM Dielectric	-0.09636192Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1742.23788497	Eh
Nuclear Repulsion	2006.45754184	Eh
Electronic Energy	-3748.69542681	Eh
One Electron Energy	-6351.57501268	Eh
Two Electron Energy	2602.87958587	Eh
Potential Energy	-3479.45720469	Eh
Kinetic Energy	1737.21931972	Eh
Virial Ratio	2.00288885

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-46.68659	42.54002	-4.14657
y	-0.24712	2.54900	2.30187
z	-0.93815	0.40530	-0.53285
μ [Debye]			12.13068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23788497	Eh
Dispersion correction	-0.02381607	Eh
Final Single Point Energy	-1742.26170104	Eh
CPCM Dielectric	-0.09636192	Eh
Nuclear Repulsion	2006.45754184	Eh

Report data

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