diniconazole_Z_CONF8_octanol

Title:	diniconazole_Z_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466482
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_CONF8_octanol
Cl	1.422495	0.340955	-3.004372
Cl	5.304263	-0.635604	0.559015
O	-3.615370	1.229998	0.022872
N	-1.181491	1.139376	0.937717
N	-0.250633	2.096738	0.736798
N	-1.143506	2.293397	2.707826
C	-3.634545	-1.237102	-0.101843
C	-2.960300	0.105030	-0.508015
C	-5.082556	-1.198813	-0.600778
C	-3.626766	-1.463787	1.406441
C	-2.929996	-2.409962	-0.781649
C	-1.498771	0.236988	-0.122651
C	-0.510005	-0.344952	-0.796049
C	0.912498	-0.369307	-0.447487
C	-1.734245	1.261708	2.126952
C	1.893487	-0.110999	-1.403601
C	1.337575	-0.723451	0.832263
C	-0.236607	2.786238	1.827798
C	3.244521	-0.183633	-1.109002
C	2.679677	-0.805463	1.154995
C	3.622621	-0.532299	0.176710
H	-2.974878	0.132905	-1.606574
H	-5.134347	-1.003415	-1.674900
H	-5.566336	-2.160845	-0.423952
H	-5.686810	-0.446958	-0.089531
H	-4.137350	-2.398331	1.646603
H	-4.148230	-0.672777	1.949106
H	-2.611285	-1.554134	1.801818
H	-2.872657	-2.281283	-1.865211
H	-3.485059	-3.330701	-0.593808
H	-1.918291	-2.567445	-0.405652
H	-0.799385	-0.880095	-1.693476
H	-4.457700	1.345648	-0.428741
H	-2.499150	0.644584	2.565303
H	0.603185	-0.967136	1.589227
H	0.393090	3.637783	2.023703
H	3.984974	0.027698	-1.868114
H	2.981675	-1.090761	2.153115
H	-1.350356	2.645861	3.636330

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	1.728746
Cl2	C21	1.727643
O3	H33	0.962730
O3	C8	1.405884
N4	C12	1.428058
N4	N5	1.350336
N4	C15	1.317111
N5	C18	1.290693
N6	C18	1.356395
N6	H39	1.014464
N6	C15	1.323166
C7	C9	1.532037
C7	C10	1.525243
C7	C11	1.527785
C7	C8	1.555924
C8	C12	1.517229
C8	H22	1.099009
C9	H25	1.091688
C9	H23	1.092978
C9	H24	1.091245
C10	H28	1.093475
C10	H26	1.091671
C10	H27	1.091836
C11	H31	1.090744
C11	H29	1.092681
C11	H30	1.091393
C12	C13	1.330330
C13	C14	1.464788
C13	H32	1.084202
C14	C17	1.394227
C14	C16	1.393993
C15	H34	1.076138
C16	C19	1.384687
C17	C20	1.382794
C17	H35	1.082453
C18	H36	1.077045
C19	H37	1.081287
C19	C21	1.384768
C20	H38	1.081130
C20	C21	1.385931

Solvation input


CPCM Dielectric	-0.10300316Eh
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	-1742.24423239	Eh
Nuclear Repulsion	1988.45044023	Eh
Electronic Energy	-3730.69467262	Eh
One Electron Energy	-6317.98924621	Eh
Two Electron Energy	2587.29457359	Eh
Potential Energy	-3479.47569265	Eh
Kinetic Energy	1737.23146027	Eh
Virial Ratio	2.00288549

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-46.41759	42.46783	-3.94976
y	-10.48509	12.52360	2.03852
z	9.53321	-5.39044	4.14277
μ [Debye]			15.44415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.24423239	Eh
Dispersion correction	-0.02215915	Eh
Final Single Point Energy	-1742.26639153	Eh
CPCM Dielectric	-0.10300316	Eh
Nuclear Repulsion	1988.45044023	Eh

Report data

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