propiconazole_RS_CONF127_water

Title:	propiconazole_RS_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206977
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_RS_CONF127_water
Cl	0.137919	-0.440799	-2.147206
Cl	5.126351	0.658335	-0.696429
O	-1.378311	-1.039262	0.221614
O	-0.651225	-0.633397	2.282557
N	-1.397806	1.865923	-0.264694
N	-0.435923	2.697458	-0.674550
N	-1.977273	2.422168	-2.283435
C	-0.635880	-0.136832	0.974447
C	-1.304049	-2.327916	0.832334
C	-0.581393	-2.044641	2.155697
C	-2.694246	-2.920663	0.975147
C	-1.351561	1.214748	1.017226
C	0.806167	0.009120	0.480415
C	-3.683385	-2.096768	1.790367
C	1.222257	-0.097889	-0.844479
C	1.777573	0.344638	1.422267
C	-5.017296	-2.812441	1.946478
C	2.549149	0.091850	-1.209668
C	3.103037	0.549813	1.086023
C	-2.296937	1.703976	-1.236038
C	3.477957	0.414182	-0.239068
C	-0.826259	2.996621	-1.885220
H	-0.698002	-2.989418	0.205945
H	-1.062387	-2.497034	3.022609
H	0.458341	-2.384482	2.125735
H	-2.573561	-3.909531	1.429291
H	-3.106050	-3.101880	-0.022411
H	-0.852442	1.880021	1.719369
H	-2.373319	1.062969	1.365757
H	-3.845670	-1.128935	1.309940
H	-3.278125	-1.882836	2.783494
H	1.495464	0.453126	2.460364
H	-4.901118	-3.757858	2.479857
H	-5.731558	-2.206266	2.505329
H	-5.465893	-3.036522	0.976667
H	2.845393	-0.003071	-2.245004
H	3.824349	0.810980	1.847327
H	-3.168060	1.076830	-1.130494
H	-0.261310	3.675377	-2.504929

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	1.729299
Cl2	C21	1.728002
O3	C9	1.427979
O3	C8	1.390087
O4	C10	1.418654
O4	C8	1.399273
N5	C12	1.438571
N5	N6	1.335908
N5	C20	1.333481
N6	C22	1.306745
N7	C22	1.346627
N7	C20	1.309590
C8	C13	1.531297
C8	C12	1.529967
C9	C10	1.534199
C9	C11	1.518022
C9	H23	1.094185
C10	H25	1.094274
C10	H24	1.089748
C11	C14	1.523740
C11	H26	1.094839
C11	H27	1.094324
C12	H29	1.090184
C12	H28	1.088445
C13	C16	1.394018
C13	C15	1.392812
C14	C17	1.521801
C14	H31	1.093757
C14	H30	1.092633
C15	C18	1.389247
C16	C19	1.382755
C16	H32	1.081203
C17	H35	1.091781
C17	H33	1.091698
C17	H34	1.090840
C18	C21	1.381538
C18	H36	1.081060
C19	C21	1.383773
C19	H37	1.080779
C20	H38	1.078567
C22	H39	1.078850

Solvation input


CPCM Dielectric	-0.02826617Eh
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	-1817.03171874	Eh
Nuclear Repulsion	2216.75591819	Eh
Electronic Energy	-4033.78763693	Eh
One Electron Energy	-6899.45122189	Eh
Two Electron Energy	2865.66358496	Eh
Potential Energy	-3628.96903631	Eh
Kinetic Energy	1811.93731757	Eh
Virial Ratio	2.00281158
Dispersion correction	-0.023286497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.28336	33.72345	-0.55991
y	-17.08105	15.32685	-1.75420
z	21.03736	-18.83279	2.20456
μ [Debye]			7.30111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03171874	Eh
Final Single Point Energy	-1817.05500524
CPCM Dielectric	-0.02826617	Eh
Nuclear Repulsion	2216.75591819	Eh
Dispersion correction	-0.023286497	Eh

Report data

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