propiconazole_RR_CONF9_water

Title:	propiconazole_RR_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207095
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_CONF9_water
Cl	0.844835	0.019068	-2.961785
Cl	1.992601	-4.159179	0.135412
O	-1.312516	1.574047	0.680357
O	-1.272452	1.509133	-1.546529
N	1.585963	2.182906	0.608595
N	2.707296	1.485992	0.399155
N	2.445260	1.912165	2.586420
C	-0.473798	1.335227	-0.417848
C	-2.669440	1.330324	0.291806
C	-2.543888	0.994846	-1.196640
C	-3.317958	0.231511	1.110549
C	0.628746	2.400397	-0.444710
C	0.120881	-0.070320	-0.324715
C	-4.785952	0.051869	0.738292
C	0.728887	-0.716366	-1.398336
C	0.140486	-0.725114	0.903234
C	-5.452540	-1.062753	1.528721
C	1.298317	-1.974281	-1.269262
C	0.711921	-1.975036	1.065873
C	1.438324	2.413918	1.914938
C	1.281401	-2.593255	-0.032215
C	3.184486	1.354798	1.608106
H	-3.221916	2.264782	0.432676
H	-2.589753	-0.087665	-1.369890
H	-3.297656	1.476613	-1.816497
H	-3.239582	0.472979	2.174212
H	-2.781079	-0.710073	0.956262
H	0.182071	3.387999	-0.332288
H	1.161796	2.377917	-1.392213
H	-4.877070	-0.164834	-0.330470
H	-5.320030	0.991762	0.904480
H	-0.299004	-0.248250	1.767333
H	-6.504511	-1.163716	1.260000
H	-4.971213	-2.023913	1.340210
H	-5.402998	-0.874201	2.602564
H	1.753298	-2.457344	-2.122551
H	0.708232	-2.452203	2.035673
H	0.606396	2.962673	2.325876
H	4.112808	0.837803	1.793236

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	1.731670
Cl2	C21	1.728011
O3	C9	1.432346
O3	C8	1.402333
O4	C10	1.415437
O4	C8	1.393561
N5	C12	1.439798
N5	N6	1.336765
N5	C20	1.334802
N6	C22	1.306325
N7	C22	1.346927
N7	C20	1.310177
C8	C12	1.533268
C8	C13	1.529013
C9	C10	1.530941
C9	C11	1.516016
C9	H23	1.094662
C10	H24	1.097246
C10	H25	1.088342
C11	C14	1.525075
C11	H27	1.094817
C11	H26	1.093539
C12	H28	1.089732
C12	H29	1.087387
C13	C15	1.392734
C13	C16	1.391761
C14	C17	1.520362
C14	H30	1.094310
C14	H31	1.093735
C15	C18	1.386817
C16	C19	1.383942
C16	H32	1.080379
C17	H35	1.091396
C17	H34	1.091348
C17	H33	1.090435
C18	C21	1.383366
C18	H36	1.080953
C19	C21	1.382859
C19	H37	1.080839
C20	H38	1.078010
C22	H39	1.078582

Solvation input


CPCM Dielectric	-0.02700972Eh
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	-1817.03435668	Eh
Nuclear Repulsion	2205.34344938	Eh
Electronic Energy	-4022.37780606	Eh
One Electron Energy	-6876.37571444	Eh
Two Electron Energy	2853.99790838	Eh
Potential Energy	-3628.96577311	Eh
Kinetic Energy	1811.93141642	Eh
Virial Ratio	2.00281630
Dispersion correction	-0.023083189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.79574	33.22814	-2.56760
y	10.04440	-9.59251	0.45189
z	13.56907	-13.65434	-0.08527
μ [Debye]			6.63017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03435668	Eh
Final Single Point Energy	-1817.05743987
CPCM Dielectric	-0.02700972	Eh
Nuclear Repulsion	2205.34344938	Eh
Dispersion correction	-0.023083189	Eh

Report data

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