diniconazole_Z_CONF27_water

Title:	diniconazole_Z_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209757
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_CONF27_water
Cl	-0.983644	-1.088718	-2.050079
Cl	-5.465107	-0.011985	0.652815
O	3.395242	0.244863	-1.571330
N	1.231873	-0.824223	0.123443
N	0.479328	-1.130846	1.191566
N	1.391260	-2.985099	0.319976
C	3.647506	1.185462	0.634661
C	2.739237	1.038334	-0.605872
C	2.931100	2.065454	1.658680
C	4.930782	1.894868	0.189625
C	4.026156	-0.145706	1.287924
C	1.350780	0.509214	-0.329378
C	0.272532	1.279301	-0.464360
C	-1.130446	0.916721	-0.222303
C	1.764230	-1.946188	-0.381969
C	-1.793416	-0.128380	-0.862882
C	-1.869556	1.685774	0.675991
C	0.609808	-2.427150	1.266856
C	-3.123401	-0.421417	-0.603231
C	-3.194670	1.412987	0.961437
C	-3.808965	0.351344	0.317226
H	2.591689	2.054493	-0.993923
H	2.030090	1.592336	2.052661
H	3.588263	2.269251	2.505712
H	2.639795	3.027823	1.231273
H	5.553659	2.123798	1.056219
H	4.714192	2.838892	-0.315631
H	5.527250	1.282948	-0.486984
H	3.182771	-0.635589	1.775091
H	4.770997	0.034633	2.066020
H	4.466511	-0.848194	0.579347
H	0.446039	2.316253	-0.729627
H	2.953177	0.373905	-2.417309
H	2.397768	-1.964985	-1.251010
H	-1.385789	2.514780	1.176023
H	0.124006	-2.997247	2.043192
H	-3.613595	-1.237629	-1.115198
H	-3.734941	2.019317	1.674645

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	1.728414
Cl2	C21	1.728420
O3	C8	1.411399
O3	H33	0.963200
N4	C12	1.413237
N4	N5	1.342099
N4	C15	1.340765
N5	C18	1.305028
N6	C18	1.348538
N6	C15	1.308117
C7	C8	1.544513
C7	C10	1.532355
C7	C11	1.530404
C7	C9	1.528476
C8	C12	1.511367
C8	H22	1.097694
C9	H25	1.092561
C9	H23	1.091275
C9	H24	1.091265
C10	H27	1.092418
C10	H26	1.091499
C10	H28	1.089963
C11	H30	1.092128
C11	H31	1.090634
C11	H29	1.090236
C12	C13	1.331868
C13	C14	1.469150
C13	H32	1.084316
C14	C17	1.394510
C14	C16	1.393595
C15	H34	1.075619
C16	C19	1.386416
C17	C20	1.382686
C17	H35	1.082272
C18	H36	1.078755
C19	C21	1.383618
C19	H37	1.081019
C20	C21	1.385443
C20	H38	1.080830

Solvation input


CPCM Dielectric	-0.02948790Eh
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	-1741.78772729	Eh
Nuclear Repulsion	2007.41900260	Eh
Electronic Energy	-3749.20672989	Eh
One Electron Energy	-6377.70745455	Eh
Two Electron Energy	2628.50072466	Eh
Potential Energy	-3478.72477961	Eh
Kinetic Energy	1736.93705232	Eh
Virial Ratio	2.00279266
Dispersion correction	-0.023006773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.97839	-42.52763	0.45075
y	15.39104	-12.99270	2.39834
z	10.18680	-10.78134	-0.59454
μ [Debye]			6.38427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.78772729	Eh
Final Single Point Energy	-1741.81073406
CPCM Dielectric	-0.0294879	Eh
Nuclear Repulsion	2007.4190026	Eh
Dispersion correction	-0.023006773	Eh

Report data

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