diniconazole_Z_CONF37_octanol

Title:	diniconazole_Z_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438163
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_CONF37_octanol
Cl	-1.254937	2.836931	0.307749
Cl	-5.431361	-0.505420	0.026282
O	3.523138	-0.669224	-1.625939
N	1.263414	-1.264993	0.155560
N	0.567257	-1.253694	1.301513
N	1.352052	-3.308382	0.883874
C	3.665722	0.838988	0.244925
C	2.822456	0.352864	-0.956552
C	4.052700	-0.280848	1.213424
C	2.881551	1.911304	1.001140
C	4.946992	1.465672	-0.314814
C	1.417454	-0.084959	-0.613175
C	0.357428	0.641384	-0.961800
C	-1.052071	0.335525	-0.696705
C	1.729104	-2.502745	-0.076161
C	-1.897313	1.294741	-0.142205
C	-1.614277	-0.895649	-1.029613
C	0.649470	-2.494914	1.700176
C	-3.241604	1.052796	0.086695
C	-2.953191	-1.167514	-0.813778
C	-3.755951	-0.186372	-0.253778
H	2.702124	1.224589	-1.613683
H	4.753759	0.109378	1.954972
H	3.202349	-0.673051	1.771844
H	4.548521	-1.113253	0.713080
H	3.498585	2.338660	1.794065
H	1.980228	1.512395	1.469504
H	2.576561	2.732840	0.348141
H	5.574040	0.734473	-0.825774
H	5.541298	1.896940	0.493443
H	4.726380	2.269769	-1.021451
H	0.560433	1.572099	-1.480097
H	3.164003	-0.753579	-2.515357
H	2.314839	-2.765157	-0.940533
H	-0.996445	-1.656637	-1.487738
H	0.190049	-2.828058	2.617991
H	-3.870712	1.815035	0.524890
H	-3.362846	-2.130088	-1.086581

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	1.730161
Cl2	C21	1.728359
O3	H33	0.962890
O3	C8	1.408438
N4	C15	1.342606
N4	N5	1.340884
N4	C12	1.416743
N5	C18	1.306261
N6	C15	1.308773
N6	C18	1.349704
C7	C11	1.532218
C7	C10	1.528609
C7	C9	1.530286
C7	C8	1.546273
C8	H22	1.098274
C8	C12	1.511168
C9	H25	1.090450
C9	H24	1.090299
C9	H23	1.092545
C10	H26	1.091831
C10	H27	1.091273
C10	H28	1.092862
C11	H30	1.092003
C11	H31	1.092967
C11	H29	1.090377
C12	C13	1.331454
C13	H32	1.084469
C13	C14	1.466463
C14	C16	1.393556
C14	C17	1.393805
C15	H34	1.076608
C16	C19	1.384937
C17	H35	1.081988
C17	C20	1.383180
C18	H36	1.079091
C19	C21	1.384201
C19	H37	1.081111
C20	H38	1.081105
C20	C21	1.385880

Solvation input


CPCM Dielectric	-0.02553489Eh
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	-1741.80010723	Eh
Nuclear Repulsion	1979.29266343	Eh
Electronic Energy	-3721.09277066	Eh
One Electron Energy	-6321.14860266	Eh
Two Electron Energy	2600.05583200	Eh
Potential Energy	-3478.69855655	Eh
Kinetic Energy	1736.89844932	Eh
Virial Ratio	2.00282208
Dispersion correction	-0.022732118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.95575	-43.41839	0.53736
y	0.93072	-0.16723	0.76349
z	0.21386	-1.97018	-1.75632
μ [Debye]			5.05577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.80010723	Eh
Final Single Point Energy	-1741.82283935
CPCM Dielectric	-0.02553489	Eh
Nuclear Repulsion	1979.29266343	Eh
Dispersion correction	-0.022732118	Eh

Report data

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