diniconazole_E_CONF5_octanol

Title:	diniconazole_E_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466464
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_E_CONF5_octanol
Cl	1.250514	-1.512622	2.385126
Cl	5.548865	0.301142	-0.258484
O	-1.800017	1.602243	1.391640
N	-2.609495	-0.733053	-0.018850
N	-3.011778	-1.539430	-1.020955
N	-4.566186	-1.344429	0.485027
C	-1.811213	2.192509	-1.011209
C	-1.210228	1.338364	0.136453
C	-1.528746	3.664942	-0.688277
C	-3.320329	2.017279	-1.187218
C	-1.102236	1.843225	-2.317600
C	-1.296526	-0.155109	-0.032709
C	-0.286480	-1.011325	-0.131799
C	1.140380	-0.642183	-0.166936
C	-3.543653	-0.612797	0.902284
C	1.951231	-0.866674	0.943091
C	1.737048	-0.130364	-1.314250
C	-4.209941	-1.902154	-0.697444
C	3.305343	-0.578516	0.931709
C	3.089185	0.166780	-1.355366
C	3.859969	-0.060020	-0.227256
H	-0.137801	1.570557	0.161442
H	-0.472580	3.836913	-0.467193
H	-1.788711	4.291258	-1.543253
H	-2.117276	4.033769	0.155093
H	-3.589453	1.059444	-1.634420
H	-3.696492	2.784872	-1.866850
H	-3.867017	2.131248	-0.249506
H	-0.030111	2.039673	-2.257840
H	-1.497783	2.452177	-3.132512
H	-1.240952	0.797096	-2.598585
H	-0.504502	-2.074721	-0.175844
H	-1.639691	2.521006	1.633596
H	-3.489536	-0.048958	1.817809
H	1.134690	0.027139	-2.198065
H	-4.845476	-2.551958	-1.275757
H	3.913048	-0.754814	1.808703
H	3.529953	0.564270	-2.259284
H	-5.449060	-1.454534	0.972196

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	1.728502
Cl2	C21	1.727363
O3	H33	0.963521
O3	C8	1.411729
N4	C12	1.434608
N4	C15	1.317422
N4	N5	1.347698
N5	C18	1.292990
N6	C15	1.324750
N6	H39	1.014359
N6	C18	1.355067
C7	C9	1.533666
C7	C10	1.529417
C7	C8	1.551733
C7	C11	1.526861
C8	C12	1.505498
C8	H22	1.097560
C9	H25	1.092554
C9	H24	1.091255
C9	H23	1.092675
C10	H27	1.092061
C10	H28	1.091403
C10	H26	1.090809
C11	H29	1.091611
C11	H31	1.092053
C11	H30	1.091495
C12	C13	1.327824
C13	C14	1.474256
C13	H32	1.086409
C14	C17	1.390791
C14	C16	1.392852
C15	H34	1.076582
C16	C19	1.384480
C17	H35	1.081097
C17	C20	1.385012
C18	H36	1.077310
C19	H37	1.081436
C19	C21	1.385514
C20	H38	1.081361
C20	C21	1.384983

Solvation input


CPCM Dielectric	-0.09884627Eh
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	-1742.24563954	Eh
Nuclear Repulsion	1988.12199683	Eh
Electronic Energy	-3730.36763638	Eh
One Electron Energy	-6317.55205952	Eh
Two Electron Energy	2587.18442314	Eh
Potential Energy	-3479.47279969	Eh
Kinetic Energy	1737.22716015	Eh
Virial Ratio	2.00288879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-33.61292	26.53338	-7.07954
y	20.81825	-21.55453	-0.73629
z	-15.22396	15.52430	0.30034
μ [Debye]			18.10792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.24563954	Eh
Dispersion correction	-0.02293272	Eh
Final Single Point Energy	-1742.26857226	Eh
CPCM Dielectric	-0.09884627	Eh
Nuclear Repulsion	1988.12199683	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License