diniconazole_E_CONF3_water

Title:	diniconazole_E_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465427
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_CONF3_water
Cl	1.082711	-0.030001	2.587224
Cl	5.536139	0.038586	-0.387973
O	-1.852380	1.711805	1.040065
N	-2.592636	-0.929730	0.138333
N	-3.561203	-0.437162	0.921222
N	-4.403487	-2.113303	-0.184967
C	-1.629738	1.706536	-1.372836
C	-1.154979	1.103419	-0.032902
C	-3.137224	1.593103	-1.611085
C	-0.882973	1.005544	-2.506596
C	-1.245466	3.189296	-1.368234
C	-1.271694	-0.398215	0.082086
C	-0.274803	-1.273408	0.151241
C	1.151336	-0.916663	0.029899
C	-3.136393	-1.945923	-0.521495
C	1.870753	-0.357542	1.081687
C	1.832247	-1.189163	-1.152863
C	-4.641944	-1.158216	0.701272
C	3.217837	-0.054830	0.966638
C	3.178024	-0.900807	-1.295453
C	3.856762	-0.331433	-0.229984
H	-0.086000	1.332123	0.034382
H	-3.393598	2.143289	-2.518303
H	-3.471907	0.567959	-1.775271
H	-3.726402	2.027286	-0.802395
H	-1.121391	1.480644	-3.459426
H	-1.156225	-0.048277	-2.591875
H	0.199440	1.063356	-2.372418
H	-0.178064	3.325308	-1.181806
H	-1.794025	3.755726	-0.615464
H	-1.470143	3.634755	-2.338635
H	-0.496769	-2.328679	0.277034
H	-1.331477	1.607718	1.844930
H	-2.584261	-2.525733	-1.243762
H	1.294160	-1.632796	-1.980249
H	-5.576979	-0.964929	1.201700
H	3.755475	0.385089	1.794989
H	3.684935	-1.117854	-2.225205
H	-3.400847	0.418104	1.455510

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	1.730588
Cl2	C21	1.726899
O3	H33	0.964356
O3	C8	1.416954
N4	N5	1.339276
N4	C15	1.328041
N4	C12	1.424977
N5	H39	1.021106
N5	C18	1.317687
N6	C15	1.321663
N6	C18	1.324565
C7	C11	1.531752
C7	C9	1.530406
C7	C10	1.527894
C7	C8	1.544205
C8	H22	1.095239
C8	C12	1.510546
C9	H24	1.090821
C9	H23	1.091548
C9	H25	1.090699
C10	H27	1.092006
C10	H26	1.091077
C10	H28	1.092229
C11	H30	1.090148
C11	H31	1.091142
C11	H29	1.092063
C12	C13	1.328359
C13	C14	1.475081
C13	H32	1.085675
C14	C16	1.391559
C14	C17	1.391698
C15	H34	1.078285
C16	C19	1.385462
C17	C20	1.383690
C17	H35	1.082088
C18	H36	1.077997
C19	H37	1.081087
C19	C21	1.384427
C20	C21	1.385675
C20	H38	1.080975

Solvation input


CPCM Dielectric	-0.11108957Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1742.23186139	Eh
Nuclear Repulsion	2011.37062925	Eh
Electronic Energy	-3753.60249065	Eh
One Electron Energy	-6361.26634515	Eh
Two Electron Energy	2607.66385450	Eh
Potential Energy	-3479.46659469	Eh
Kinetic Energy	1737.23473329	Eh
Virial Ratio	2.00287648

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.92049	24.55441	-4.36608
y	12.60943	-13.63276	-1.02334
z	-18.63472	19.03300	0.39828
μ [Debye]			11.44332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23186139	Eh
Dispersion correction	-0.02401784	Eh
Final Single Point Energy	-1742.25587923	Eh
CPCM Dielectric	-0.11108957	Eh
Nuclear Repulsion	2011.37062925	Eh

Report data

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