myclobutanil_CONF83_water

Title:	myclobutanil_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207552
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_CONF83_water
Cl	-3.628656	3.200275	0.404735
N	-0.419848	-2.146554	-0.830735
N	-0.454321	-3.221038	-0.034407
N	-2.535754	-2.575376	-0.575076
N	1.707521	-1.638501	2.208127
C	1.183642	-0.411695	-0.041656
C	2.476834	0.328296	-0.464122
C	0.809775	-1.459268	-1.120508
C	3.743478	-0.521059	-0.481541
C	0.009280	0.542606	0.137867
C	4.972853	0.273177	-0.917498
C	1.457754	-1.104131	1.219323
C	-0.927288	0.367910	1.151105
C	-0.205915	1.552669	-0.796211
C	5.368235	1.381854	0.047352
C	-2.046583	1.181477	1.241941
C	-1.318395	2.374329	-0.718395
C	-1.664927	-1.769055	-1.128470
C	-2.233119	2.180924	0.303714
C	-1.737607	-3.438454	0.080791
H	2.600197	1.180411	0.206379
H	2.314229	0.733905	-1.464885
H	1.595306	-2.202251	-1.237468
H	0.697077	-0.940112	-2.071922
H	3.618653	-1.369345	-1.159386
H	3.932572	-0.940766	0.510813
H	4.804206	0.692485	-1.913618
H	5.808244	-0.423461	-1.019222
H	-0.810106	-0.412648	1.891940
H	0.486316	1.715889	-1.610728
H	4.621952	2.175476	0.098163
H	6.307221	1.845758	-0.256384
H	5.506231	0.993034	1.058192
H	-2.761171	1.025713	2.037793
H	-1.464294	3.154137	-1.452642
H	-1.886612	-0.922645	-1.758876
H	-2.116540	-4.264515	0.661185

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	1.731128
N2	C8	1.438160
N2	N3	1.337850
N2	C18	1.334681
N3	C20	1.306661
N4	C20	1.346144
N4	C18	1.309480
N5	C12	1.151377
C6	C8	1.549551
C6	C7	1.548680
C6	C10	1.523826
C6	C12	1.464470
C7	C9	1.525154
C7	H22	1.092010
C7	H21	1.091279
C8	H24	1.089685
C8	H23	1.087549
C9	C11	1.527165
C9	H26	1.093927
C9	H25	1.092998
C10	C14	1.392493
C10	C13	1.390802
C11	C15	1.521981
C11	H27	1.093854
C11	H28	1.092488
C13	C16	1.386710
C13	H29	1.082515
C14	C17	1.385205
C14	H30	1.081324
C15	H33	1.091797
C15	H31	1.090576
C15	H32	1.090485
C16	C19	1.383459
C16	H34	1.080869
C17	C19	1.385219
C17	H35	1.080974
C18	H36	1.078409
C20	H37	1.078343

Solvation input


CPCM Dielectric	-0.03683727Eh
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	-1261.10345035	Eh
Nuclear Repulsion	1642.14079911	Eh
Electronic Energy	-2903.24424945	Eh
One Electron Energy	-4981.07579890	Eh
Two Electron Energy	2077.83154945	Eh
Potential Energy	-2518.05108841	Eh
Kinetic Energy	1256.94763806	Eh
Virial Ratio	2.00330627
Dispersion correction	-0.019897067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.06919	-34.61419	1.45500
y	-2.38673	4.00752	1.62079
z	-7.54263	4.97038	-2.57226
μ [Debye]			8.56722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10345035	Eh
Final Single Point Energy	-1261.12334742
CPCM Dielectric	-0.03683727	Eh
Nuclear Repulsion	1642.14079911	Eh
Dispersion correction	-0.019897067	Eh

Report data

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