myclobutanil_CONF73_water

Title:	myclobutanil_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207558
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF73_water
Cl	-2.558154	3.639708	0.350534
N	-0.757963	-2.411427	-0.745365
N	-0.923927	-3.418415	0.118208
N	-2.883998	-2.408534	-0.295884
N	1.732925	-2.227054	2.014689
C	1.243581	-1.007013	-0.245324
C	2.618568	-0.654423	-0.868009
C	0.548469	-2.014243	-1.197770
C	3.627520	0.045037	0.038801
C	0.324745	0.189955	-0.041927
C	3.297440	1.462839	0.496381
C	1.493569	-1.689888	1.025103
C	-0.326626	0.438366	1.159676
C	0.054092	1.021677	-1.125817
C	3.242451	2.478208	-0.634062
C	-1.211477	1.498926	1.289868
C	-0.827971	2.082467	-1.014121
C	-1.930816	-1.815165	-0.969555
C	-1.454617	2.314922	0.199723
C	-2.208777	-3.377890	0.349892
H	2.438340	-0.070502	-1.772082
H	3.066349	-1.592188	-1.205537
H	1.158495	-2.908271	-1.312824
H	0.450695	-1.556027	-2.180997
H	4.573559	0.069839	-0.509850
H	3.818069	-0.581476	0.914121
H	4.070706	1.768511	1.206183
H	2.360654	1.479436	1.058098
H	-0.155834	-0.187014	2.026088
H	0.522682	0.853935	-2.087012
H	2.456398	2.254208	-1.355413
H	4.188090	2.510260	-1.178974
H	3.049018	3.480959	-0.251574
H	-1.703320	1.676167	2.236022
H	-1.020722	2.716026	-1.868601
H	-2.045982	-0.976440	-1.637368
H	-2.683423	-4.084252	1.012282

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	1.730779
N2	C8	1.438468
N2	N3	1.336910
N2	C18	1.334681
N3	C20	1.306200
N4	C20	1.346329
N4	C18	1.309380
N5	C12	1.151138
C6	C8	1.550757
C6	C7	1.550047
C6	C10	1.522617
C6	C12	1.463830
C7	C9	1.526281
C7	H22	1.092628
C7	H21	1.091235
C8	H24	1.089154
C8	H23	1.088419
C9	C11	1.525941
C9	H25	1.093903
C9	H26	1.093166
C10	C14	1.392779
C10	C13	1.389188
C11	C15	1.520493
C11	H27	1.093250
C11	H28	1.092415
C13	C16	1.387335
C13	H29	1.082100
C14	C17	1.384119
C14	H30	1.082409
C15	H32	1.091874
C15	H33	1.090515
C15	H31	1.090139
C16	C19	1.383251
C16	H34	1.080986
C17	C19	1.385690
C17	H35	1.081058
C18	H36	1.078284
C20	H37	1.078423

Solvation input


CPCM Dielectric	-0.03685049Eh
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	-1261.10194488	Eh
Nuclear Repulsion	1682.68816932	Eh
Electronic Energy	-2943.79011421	Eh
One Electron Energy	-5062.23461580	Eh
Two Electron Energy	2118.44450159	Eh
Potential Energy	-2518.05784018	Eh
Kinetic Energy	1256.95589530	Eh
Virial Ratio	2.00329848
Dispersion correction	-0.021854397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.62978	-25.15625	1.47353
y	-0.34098	1.57899	1.23801
z	-7.06102	4.38947	-2.67155
μ [Debye]			8.36911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10194488	Eh
Final Single Point Energy	-1261.12379928
CPCM Dielectric	-0.03685049	Eh
Nuclear Repulsion	1682.68816932	Eh
Dispersion correction	-0.021854397	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License