diniconazole_E_CONF4_water

Title:	diniconazole_E_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466468
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_CONF4_water
Cl	1.437404	-2.248435	1.985501
Cl	5.557845	0.701345	0.251992
O	-1.947847	1.512587	1.539509
N	-2.545715	-0.748452	-0.150934
N	-2.821706	-1.469409	-1.258127
N	-4.500498	-1.500098	0.126738
C	-2.057029	2.279197	-0.815358
C	-1.353170	1.406198	0.260708
C	-3.563581	2.034128	-0.934349
C	-1.402402	2.044952	-2.175071
C	-1.840143	3.747663	-0.427790
C	-1.288159	-0.072673	-0.015877
C	-0.209196	-0.849459	-0.083302
C	1.192372	-0.423516	0.005498
C	-3.557030	-0.763250	0.693207
C	2.053232	-1.038912	0.915440
C	1.737437	0.540584	-0.838065
C	-4.020986	-1.916531	-1.069673
C	3.392244	-0.702288	1.006996
C	3.072671	0.897992	-0.770865
C	3.888013	0.271500	0.155311
H	-0.313492	1.753602	0.300665
H	-4.070796	2.048233	0.031447
H	-4.005612	2.830488	-1.535831
H	-3.809012	1.102279	-1.444231
H	-0.349935	2.331722	-2.171698
H	-1.897552	2.653892	-2.932816
H	-1.471005	1.004451	-2.496454
H	-0.782201	3.972827	-0.279294
H	-2.378694	4.034670	0.478791
H	-2.208823	4.398389	-1.221959
H	-0.365274	-1.917451	-0.196698
H	-2.125622	2.440880	1.729701
H	-3.612322	-0.297356	1.661522
H	1.108861	1.006676	-1.581937
H	-4.571443	-2.536538	-1.756729
H	4.033462	-1.189118	1.728204
H	3.467082	1.647915	-1.441635
H	-5.409563	-1.707835	0.526006

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	1.728358
Cl2	C21	1.726978
O3	H33	0.964108
O3	C8	1.414317
N4	C15	1.317403
N4	N5	1.349750
N4	C12	1.434003
N5	C18	1.293718
N6	H39	1.014381
N6	C15	1.324373
N6	C18	1.354529
C7	C11	1.534158
C7	C9	1.530986
C7	C10	1.527163
C7	C8	1.554176
C8	H22	1.096912
C8	C12	1.505917
C9	H24	1.091495
C9	H23	1.090976
C9	H25	1.090210
C10	H28	1.091163
C10	H26	1.090842
C10	H27	1.090944
C11	H30	1.092840
C11	H31	1.090905
C11	H29	1.091783
C12	C13	1.331204
C13	C14	1.467551
C13	H32	1.085277
C14	C17	1.392186
C14	C16	1.395631
C15	H34	1.075987
C16	C19	1.383709
C17	C20	1.383874
C17	H35	1.079674
C18	H36	1.076781
C19	C21	1.385430
C19	H37	1.080882
C20	H38	1.080684
C20	C21	1.383863

Solvation input


CPCM Dielectric	-0.11269355Eh
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	-1742.23954298	Eh
Nuclear Repulsion	1977.01445511	Eh
Electronic Energy	-3719.25399809	Eh
One Electron Energy	-6295.16055351	Eh
Two Electron Energy	2575.90655542	Eh
Potential Energy	-3479.46856540	Eh
Kinetic Energy	1737.22902242	Eh
Virial Ratio	2.00288420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-36.54798	29.05080	-7.49718
y	22.86792	-23.60508	-0.73716
z	-14.07212	13.82335	-0.24877
μ [Debye]			19.15866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23954298	Eh
Dispersion correction	-0.02255709	Eh
Final Single Point Energy	-1742.26210007	Eh
CPCM Dielectric	-0.11269355	Eh
Nuclear Repulsion	1977.01445511	Eh

Report data

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