myclobutanil_CONF80_water

Title:	myclobutanil_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207553
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_CONF80_water
Cl	-3.660258	3.162501	0.434185
N	-0.313307	-2.050613	-0.922108
N	-0.442491	-3.154437	-0.178877
N	-2.442689	-2.484567	-0.946359
N	1.524791	-1.787042	2.350878
C	1.203336	-0.398327	0.158050
C	2.527044	0.368786	-0.076731
C	0.942372	-1.358237	-1.030046
C	3.786189	-0.491230	-0.112873
C	0.009400	0.538883	0.298294
C	5.057914	0.347436	-0.214560
C	1.360236	-1.182006	1.385352
C	-1.013013	0.287289	1.207129
C	-0.131923	1.613536	-0.575906
C	5.185566	1.129145	-1.513957
C	-2.143393	1.088692	1.256571
C	-1.253579	2.425503	-0.536870
C	-1.513310	-1.658329	-1.356473
C	-2.253859	2.155670	0.382754
C	-1.729915	-3.373635	-0.228808
H	2.619771	1.122267	0.709132
H	2.430502	0.908465	-1.019514
H	1.734318	-2.098319	-1.120244
H	0.931279	-0.768998	-1.946366
H	3.753166	-1.185809	-0.956910
H	3.847542	-1.102853	0.790800
H	5.916692	-0.320570	-0.115195
H	5.106420	1.033703	0.635947
H	-0.955207	-0.546287	1.895306
H	0.625885	1.837369	-1.313975
H	4.407137	1.885721	-1.622305
H	5.125007	0.466896	-2.379838
H	6.143770	1.647486	-1.564308
H	-2.925946	0.872330	1.970327
H	-1.340812	3.256879	-1.222385
H	-1.658644	-0.787532	-1.976133
H	-2.175675	-4.220395	0.268636

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	1.730408
N2	C8	1.437972
N2	N3	1.336977
N2	C18	1.335128
N3	C20	1.306905
N4	C20	1.346614
N4	C18	1.309430
N5	C12	1.151255
C6	C8	1.549549
C6	C7	1.547833
C6	C10	1.524308
C6	C12	1.464596
C7	C9	1.525247
C7	H21	1.092663
C7	H22	1.090602
C8	H24	1.089481
C8	H23	1.087674
C9	C11	1.526756
C9	H25	1.093585
C9	H26	1.092919
C10	C14	1.392507
C10	C13	1.390902
C11	C15	1.521774
C11	H28	1.093928
C11	H27	1.092522
C13	C16	1.386525
C13	H29	1.082487
C14	C17	1.385253
C14	H30	1.081259
C15	H32	1.091783
C15	H31	1.090916
C15	H33	1.090581
C16	C19	1.383547
C16	H34	1.081041
C17	C19	1.385308
C17	H35	1.081077
C18	H36	1.078605
C20	H37	1.078497

Solvation input


CPCM Dielectric	-0.03666453Eh
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	-1261.10360848	Eh
Nuclear Repulsion	1642.91753738	Eh
Electronic Energy	-2904.02114586	Eh
One Electron Energy	-4982.58274186	Eh
Two Electron Energy	2078.56159600	Eh
Potential Energy	-2518.04983898	Eh
Kinetic Energy	1256.94623050	Eh
Virial Ratio	2.00330752
Dispersion correction	-0.019936244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.35418	-34.66805	1.68612
y	-2.38637	4.16210	1.77574
z	-8.94808	6.68538	-2.26270
μ [Debye]			8.47455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10360848	Eh
Final Single Point Energy	-1261.12354472
CPCM Dielectric	-0.03666453	Eh
Nuclear Repulsion	1642.91753738	Eh
Dispersion correction	-0.019936244	Eh

Report data

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