propiconazole_RR_CONF14_water

Title:	propiconazole_RR_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207188
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF14_water
Cl	1.638996	0.483209	-1.822353
Cl	1.282592	-4.483131	0.034679
O	-1.934797	1.241464	0.807755
O	-0.632680	1.960292	-0.837985
N	1.586432	2.185743	1.035630
N	2.505479	1.280846	1.384285
N	3.418380	2.870748	0.089068
C	-0.606012	1.258573	0.363155
C	-2.786762	1.227283	-0.343783
C	-1.823889	1.563623	-1.492869
C	-3.498928	-0.096903	-0.538094
C	0.200077	2.050147	1.395625
C	-0.085078	-0.174443	0.212345
C	-4.404098	-0.500477	0.616386
C	0.878196	-0.592668	-0.702375
C	-0.583297	-1.136385	1.090161
C	-5.100757	-1.827305	0.357114
C	1.296907	-1.916369	-0.765169
C	-0.177124	-2.457083	1.057717
C	2.143059	3.115118	0.257363
C	0.762131	-2.837457	0.114890
C	3.578534	1.733740	0.791540
H	-3.523862	2.022219	-0.201399
H	-1.648633	0.693795	-2.136691
H	-2.171156	2.386945	-2.114646
H	-2.766467	-0.886699	-0.732086
H	-4.094991	-0.006266	-1.452419
H	0.142444	1.563105	2.367534
H	-0.231163	3.046838	1.491315
H	-5.150720	0.280599	0.787148
H	-3.820501	-0.573319	1.537610
H	-1.321774	-0.851197	1.826266
H	-4.376857	-2.632112	0.214096
H	-5.745077	-2.109977	1.190143
H	-5.722000	-1.782336	-0.539297
H	2.037326	-2.216080	-1.493478
H	-0.592654	-3.171630	1.753943
H	1.593503	3.952556	-0.142030
H	4.525814	1.225125	0.880421

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	C15	1.729358
Cl2	C21	1.727876
O3	C9	1.432510
O3	C8	1.401296
O4	C10	1.416050
O4	C8	1.391351
N5	C12	1.438737
N5	N6	1.336056
N5	C20	1.333893
N6	C22	1.306869
N7	C22	1.346070
N7	C20	1.309383
C8	C13	1.532205
C8	C12	1.530478
C9	C10	1.536440
C9	C11	1.516049
C9	H23	1.093395
C10	H24	1.096277
C10	H25	1.088605
C11	C14	1.521522
C11	H27	1.095215
C11	H26	1.094491
C12	H29	1.090191
C12	H28	1.088641
C13	C16	1.394315
C13	C15	1.392667
C14	C17	1.520864
C14	H30	1.093930
C14	H31	1.092952
C15	C18	1.389765
C16	C19	1.382126
C16	H32	1.080986
C17	H33	1.091879
C17	H35	1.091567
C17	H34	1.090408
C18	C21	1.381627
C18	H36	1.080963
C19	C21	1.384127
C19	H37	1.080728
C20	H38	1.078345
C22	H39	1.078855

Solvation input


CPCM Dielectric	-0.02893743Eh
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	-1817.03295699	Eh
Nuclear Repulsion	2227.84167636	Eh
Electronic Energy	-4044.87463334	Eh
One Electron Energy	-6921.63477492	Eh
Two Electron Energy	2876.76014157	Eh
Potential Energy	-3628.97089457	Eh
Kinetic Energy	1811.93793758	Eh
Virial Ratio	2.00281192
Dispersion correction	-0.023677235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.21847	32.36405	-2.85442
y	6.64400	-6.41140	0.23260
z	5.31153	-5.22452	0.08700
μ [Debye]			7.28277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03295699	Eh
Final Single Point Energy	-1817.05663422
CPCM Dielectric	-0.02893743	Eh
Nuclear Repulsion	2227.84167636	Eh
Dispersion correction	-0.023677235	Eh

Report data

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