propiconazole_RS_CONF16_water

Title:	propiconazole_RS_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434565
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF16_water
Cl	0.811603	-0.812786	-2.158222
Cl	5.689283	-0.671402	-0.026958
O	-1.018454	-0.487871	0.109814
O	-0.492758	0.888572	1.808001
N	-1.959725	2.033021	-0.432764
N	-2.570135	2.785833	0.488655
N	-4.081880	1.773381	-0.826826
C	-0.204224	0.578460	0.470264
C	-1.543997	-1.106397	1.277494
C	-1.512032	0.028709	2.288583
C	-2.930658	-1.640968	0.998214
C	-0.543208	1.788921	-0.417151
C	1.276200	0.238423	0.328976
C	-2.985198	-2.682126	-0.111256
C	1.803340	-0.376061	-0.806657
C	2.168573	0.573247	1.342840
C	-4.392898	-3.215277	-0.321578
C	3.155356	-0.662069	-0.922636
C	3.523705	0.303221	1.251753
C	-2.872718	1.422608	-1.189930
C	4.004505	-0.319036	0.114407
C	-3.833363	2.600799	0.206845
H	-0.881279	-1.923059	1.591412
H	-2.468189	0.561583	2.331994
H	-1.258404	-0.311202	3.292738
H	-3.593826	-0.804625	0.753636
H	-3.309269	-2.073844	1.929343
H	-0.213471	1.628164	-1.441845
H	-0.032745	2.675447	-0.046136
H	-2.310257	-3.508404	0.127636
H	-2.618296	-2.241594	-1.040881
H	1.803895	1.059371	2.235566
H	-4.777252	-3.691531	0.581202
H	-5.083792	-2.414766	-0.589849
H	-4.423275	-3.954869	-1.122131
H	3.535572	-1.145412	-1.811617
H	4.187045	0.576140	2.060294
H	-2.615802	0.759100	-1.999819
H	-4.613372	3.092179	0.767071

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	1.732339
Cl2	C21	1.727027
O3	C8	1.389229
O3	C9	1.422057
O4	C10	1.417478
O4	C8	1.403197
N5	C20	1.333964
N5	N6	1.337288
N5	C12	1.437480
N6	C22	1.307440
N7	C22	1.347166
N7	C20	1.310328
C8	C13	1.525530
C8	C12	1.538711
C9	C10	1.520457
C9	C11	1.512148
C9	H23	1.097578
C10	H25	1.090043
C10	H24	1.095480
C11	C14	1.522468
C11	H27	1.094408
C11	H26	1.095025
C12	H28	1.088378
C12	H29	1.088188
C13	C16	1.391530
C13	C15	1.394679
C14	H30	1.093321
C14	C17	1.519903
C14	H31	1.092194
C15	C18	1.386794
C16	C19	1.384772
C16	H32	1.079938
C17	H34	1.090927
C17	H35	1.090323
C17	H33	1.090668
C18	H36	1.080959
C18	C21	1.383540
C19	H37	1.080853
C19	C21	1.382725
C20	H38	1.078039
C22	H39	1.078759

Solvation input


CPCM Dielectric	-0.02507310Eh
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	-1817.03444626	Eh
Nuclear Repulsion	2178.70079382	Eh
Electronic Energy	-3995.73524008	Eh
One Electron Energy	-6822.73436375	Eh
Two Electron Energy	2826.99912367	Eh
Potential Energy	-3628.98094301	Eh
Kinetic Energy	1811.94649675	Eh
Virial Ratio	2.00280800
Dispersion correction	-0.022609870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.62062	36.35985	0.73922
y	-9.14065	8.30447	-0.83618
z	9.93882	-9.27101	0.66780
μ [Debye]			3.30591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03444626	Eh
Final Single Point Energy	-1817.05705613
CPCM Dielectric	-0.0250731	Eh
Nuclear Repulsion	2178.70079382	Eh
Dispersion correction	-0.022609870	Eh

Report data

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