diniconazole_E_CONF5_water

Title:	diniconazole_E_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466459
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_water
Cl	1.324435	-2.163382	-1.400131
Cl	5.496710	0.645727	0.459492
O	-2.005471	2.102441	1.250259
N	-2.618936	-0.604447	0.656150
N	-2.964706	-1.677243	-0.071219
N	-4.724039	-1.062514	1.048848
C	-1.655625	1.798628	-1.190994
C	-1.247772	1.440480	0.261903
C	-3.132119	1.552035	-1.501507
C	-0.778452	0.996346	-2.150809
C	-1.361138	3.290020	-1.389182
C	-1.310898	-0.027020	0.589891
C	-0.281565	-0.852340	0.759067
C	1.131991	-0.456490	0.679435
C	-3.713503	-0.255281	1.324582
C	1.973933	-1.027968	-0.270624
C	1.683002	0.459416	1.571487
C	-4.233354	-1.930274	0.177969
C	3.316056	-0.698488	-0.354933
C	3.021693	0.805223	1.513872
C	3.824575	0.221826	0.547021
H	-0.191843	1.719997	0.344167
H	-3.380704	2.011609	-2.460153
H	-3.382504	0.494939	-1.599123
H	-3.792225	1.995399	-0.754550
H	0.284042	1.148907	-1.947597
H	-0.964359	1.311011	-3.178790
H	-0.980021	-0.074719	-2.096962
H	-1.483359	3.556970	-2.439793
H	-0.338184	3.541291	-1.100872
H	-2.041102	3.932440	-0.824763
H	-0.469297	-1.903630	0.959171
H	-1.976352	3.051195	1.082822
H	-3.738629	0.568784	2.015903
H	1.051928	0.903899	2.329951
H	-4.761613	-2.748392	-0.284006
H	3.947387	-1.147996	-1.108913
H	3.429090	1.517344	2.217467
H	-2.310292	-2.130137	-0.705311

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	1.728236
Cl2	C21	1.727249
O3	C8	1.410371
O3	H33	0.963855
N4	C12	1.431354
N4	C15	1.329208
N4	N5	1.341460
N5	C18	1.317417
N5	H39	1.017567
N6	C18	1.323710
N6	C15	1.322436
C7	C8	1.550975
C7	C9	1.528810
C7	C11	1.533053
C7	C10	1.527853
C8	H22	1.095392
C8	C12	1.505031
C9	H23	1.091790
C9	H25	1.090989
C9	H24	1.090722
C10	H27	1.091018
C10	H26	1.092458
C10	H28	1.091196
C11	H29	1.090864
C11	H31	1.092531
C11	H30	1.092106
C12	C13	1.330150
C13	C14	1.470095
C13	H32	1.086506
C14	C17	1.392212
C14	C16	1.392144
C15	H34	1.075936
C16	C19	1.384543
C17	H35	1.082168
C17	C20	1.383834
C18	H36	1.077866
C19	H37	1.081260
C19	C21	1.385312
C20	H38	1.080803
C20	C21	1.385559

Solvation input


CPCM Dielectric	-0.11420329Eh
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	-1742.22977891	Eh
Nuclear Repulsion	2004.84983978	Eh
Electronic Energy	-3747.07961869	Eh
One Electron Energy	-6348.42569180	Eh
Two Electron Energy	2601.34607312	Eh
Potential Energy	-3479.44989652	Eh
Kinetic Energy	1737.22011760	Eh
Virial Ratio	2.00288372

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.51003	25.46054	-4.04950
y	18.06048	-19.25151	-1.19103
z	-7.96329	7.84894	-0.11434
μ [Debye]			10.73290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.22977891	Eh
Dispersion correction	-0.02406524	Eh
Final Single Point Energy	-1742.25384415	Eh
CPCM Dielectric	-0.11420329	Eh
Nuclear Repulsion	2004.84983978	Eh

Report data

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