myclobutanil_CONF51_water

Title:	myclobutanil_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436139
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF51_water
Cl	-2.677742	3.584133	0.294154
N	-0.809674	-2.447638	-0.679637
N	-0.902014	-3.404178	0.249804
N	-2.901523	-2.443616	-0.090662
N	1.884984	-2.085271	1.895320
C	1.193330	-0.992804	-0.376664
C	2.512539	-0.641675	-1.107129
C	0.457392	-2.054514	-1.234292
C	3.533865	0.184434	-0.333001
C	0.259320	0.189663	-0.161176
C	3.132005	1.610978	0.022994
C	1.554580	-1.606019	0.902219
C	-0.377371	0.420164	1.051697
C	-0.043626	1.019583	-1.237671
C	4.290055	2.385299	0.633978
C	-1.280263	1.462651	1.201031
C	-0.943292	2.063215	-1.106272
C	-2.003583	-1.877507	-0.857297
C	-1.554760	2.278925	0.118845
C	-2.169390	-3.363919	0.565124
H	2.258773	-0.140041	-2.042844
H	2.982018	-1.586259	-1.391874
H	1.074083	-2.943305	-1.352059
H	0.285310	-1.639564	-2.226359
H	4.432205	0.222149	-0.955743
H	3.831880	-0.348997	0.574894
H	2.295511	1.610657	0.724876
H	2.775798	2.126546	-0.873443
H	-0.181198	-0.206002	1.912252
H	0.417521	0.867607	-2.204783
H	3.998198	3.406114	0.883314
H	5.137639	2.443249	-0.051492
H	4.642150	1.911580	1.552246
H	-1.760737	1.626149	2.155545
H	-1.160819	2.698425	-1.953650
H	-2.175024	-1.080066	-1.562992
H	-2.588124	-4.036178	1.297168

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	C19	1.730719
N2	C18	1.334927
N2	N3	1.336920
N2	C8	1.437931
N3	C20	1.306633
N4	C20	1.346489
N4	C18	1.309391
N5	C12	1.151129
C6	C7	1.548284
C6	C12	1.463583
C6	C8	1.550599
C6	C10	1.522182
C7	C9	1.524742
C7	H21	1.091603
C7	H22	1.092579
C8	H23	1.088176
C8	H24	1.089033
C9	H25	1.093730
C9	C11	1.524222
C9	H26	1.094365
C10	C14	1.392618
C10	C13	1.389089
C11	C15	1.521169
C11	H28	1.093752
C11	H27	1.091953
C13	C16	1.387189
C13	H29	1.082184
C14	H30	1.082155
C14	C17	1.384136
C15	H31	1.090602
C15	H33	1.091603
C15	H32	1.091616
C16	H34	1.081057
C16	C19	1.383032
C17	H35	1.081138
C17	C19	1.386122
C18	H36	1.078568
C20	H37	1.078498

Solvation input


CPCM Dielectric	-0.03693274Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.10330150	Eh
Nuclear Repulsion	1670.09391136	Eh
Electronic Energy	-2931.19721286	Eh
One Electron Energy	-5037.11681360	Eh
Two Electron Energy	2105.91960073	Eh
Potential Energy	-2518.05930815	Eh
Kinetic Energy	1256.95600665	Eh
Virial Ratio	2.00329947
Dispersion correction	-0.021065956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.41542	-27.20065	1.21477
y	-0.21994	1.34532	1.12537
z	-5.61667	2.74310	-2.87356
μ [Debye]			8.43000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1033015	Eh
Final Single Point Energy	-1261.12436746
CPCM Dielectric	-0.03693274	Eh
Nuclear Repulsion	1670.09391136	Eh
Dispersion correction	-0.021065956	Eh

Report data

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