myclobutanil_CONF1_water

Title:	myclobutanil_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207583
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_CONF1_water
Cl	-3.069285	3.400957	0.119377
N	-0.705013	-2.459888	-0.558606
N	-1.814429	-1.946958	-1.099013
N	-2.327147	-3.256487	0.649379
N	1.774386	-1.869256	2.202632
C	1.170041	-0.877826	-0.141116
C	2.497646	-0.409816	-0.776585
C	0.603458	-2.043195	-0.991259
C	3.180908	0.725351	-0.029471
C	0.133767	0.229441	-0.029010
C	4.478230	1.155475	-0.702107
C	1.490397	-1.414579	1.183406
C	-0.129855	1.026692	-1.139405
C	-0.616474	0.425546	1.122588
C	5.173839	2.277710	0.052131
C	-1.109638	2.002946	-1.101552
C	-1.603769	1.399010	1.177263
C	-1.027899	-3.226849	0.486083
C	-1.841959	2.181080	0.062243
C	-2.752509	-2.454424	-0.345281
H	2.292385	-0.111651	-1.806980
H	3.166709	-1.271968	-0.839355
H	1.280577	-2.895761	-0.960345
H	0.525429	-1.720448	-2.027312
H	3.395142	0.419766	0.999622
H	2.509541	1.585882	0.038312
H	4.266460	1.476972	-1.725886
H	5.149604	0.295938	-0.783926
H	0.423181	0.896242	-2.060575
H	-0.449316	-0.175330	2.007192
H	4.535376	3.159832	0.127899
H	6.095833	2.581414	-0.444679
H	5.432710	1.971864	1.067425
H	-1.297630	2.614334	-1.973226
H	-2.174517	1.537106	2.084970
H	-0.298981	-3.760090	1.075530
H	-3.794845	-2.245231	-0.527097

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	1.731385
N2	C8	1.439763
N2	N3	1.336391
N2	C18	1.335612
N3	C20	1.305997
N4	C20	1.346695
N4	C18	1.309805
N5	C12	1.151609
C6	C8	1.549788
C6	C7	1.544471
C6	C10	1.520681
C6	C12	1.464613
C7	C9	1.521062
C7	H22	1.093111
C7	H21	1.092130
C8	H23	1.089181
C8	H24	1.087961
C9	C11	1.523316
C9	H25	1.094674
C9	H26	1.093546
C10	C13	1.392150
C10	C14	1.388343
C11	C15	1.520578
C11	H27	1.093769
C11	H28	1.093728
C13	C16	1.383647
C13	H29	1.082322
C14	C17	1.387578
C14	H30	1.082367
C15	H31	1.091565
C15	H33	1.091503
C15	H32	1.090472
C16	C19	1.386522
C16	H34	1.081181
C17	C19	1.382620
C17	H35	1.081090
C18	H36	1.078478
C20	H37	1.078556

Solvation input


CPCM Dielectric	-0.03248729Eh
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	-1261.10552587	Eh
Nuclear Repulsion	1647.53184666	Eh
Electronic Energy	-2908.63737253	Eh
One Electron Energy	-4992.19684186	Eh
Two Electron Energy	2083.55946933	Eh
Potential Energy	-2518.06060780	Eh
Kinetic Energy	1256.95508193	Eh
Virial Ratio	2.00330198
Dispersion correction	-0.019815513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.47740	-31.56753	1.90987
y	-0.70086	1.00456	0.30370
z	-5.60191	3.54987	-2.05203
μ [Debye]			7.16710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10552587	Eh
Final Single Point Energy	-1261.12534139
CPCM Dielectric	-0.03248729	Eh
Nuclear Repulsion	1647.53184666	Eh
Dispersion correction	-0.019815513	Eh

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