myclobutanil_CONF22_water

Title:	myclobutanil_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207572
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF22_water
Cl	-3.005680	3.513436	0.313904
N	-0.748233	-2.449163	-0.698432
N	-0.796722	-3.492425	0.136670
N	-2.848555	-2.637671	-0.172886
N	1.707938	-2.011849	2.038916
C	1.110730	-0.858071	-0.229594
C	2.450824	-0.386036	-0.836487
C	0.500183	-1.920188	-1.176814
C	3.161157	0.690293	-0.030156
C	0.113204	0.273770	-0.035368
C	4.487733	1.091081	-0.662860
C	1.419497	-1.499307	1.049228
C	-0.133753	1.143193	-1.096014
C	-0.626070	0.423544	1.130757
C	5.196153	2.185254	0.120143
C	-1.088103	2.140353	-0.996185
C	-1.585809	1.419144	1.247408
C	-1.974810	-1.945029	-0.858768
C	-1.809750	2.270295	0.180751
C	-2.071004	-3.566761	0.415847
H	2.257632	-0.026769	-1.849718
H	3.098135	-1.260139	-0.944490
H	1.194691	-2.745483	-1.320259
H	0.330729	-1.459486	-2.148805
H	3.342491	0.337338	0.989955
H	2.522743	1.573706	0.058188
H	4.312867	1.428887	-1.688362
H	5.135062	0.212612	-0.736501
H	0.414056	1.054544	-2.025483
H	-0.472158	-0.234389	1.976169
H	6.144168	2.458439	-0.344310
H	5.410256	1.867114	1.142059
H	4.586013	3.088432	0.178335
H	-1.263344	2.805664	-1.830171
H	-2.149895	1.519251	2.164260
H	-2.184443	-1.098100	-1.493138
H	-2.459445	-4.330955	1.070262

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	1.730138
N2	C8	1.437778
N2	N3	1.337214
N2	C18	1.335796
N3	C20	1.306622
N4	C20	1.346997
N4	C18	1.309052
N5	C12	1.151251
C6	C8	1.548575
C6	C7	1.544988
C6	C10	1.521133
C6	C12	1.463525
C7	C9	1.520930
C7	H22	1.093038
C7	H21	1.092260
C8	H24	1.088911
C8	H23	1.088131
C9	C11	1.523401
C9	H25	1.094571
C9	H26	1.093524
C10	C13	1.393504
C10	C14	1.388815
C11	C15	1.520581
C11	H27	1.093776
C11	H28	1.093694
C13	C16	1.383863
C13	H29	1.082528
C14	C17	1.387777
C14	H30	1.082260
C15	H33	1.091507
C15	H32	1.091497
C15	H31	1.090449
C16	C19	1.386664
C16	H34	1.081148
C17	C19	1.382883
C17	H35	1.081125
C18	H36	1.078731
C20	H37	1.078489

Solvation input


CPCM Dielectric	-0.03677426Eh
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	-1261.10659602	Eh
Nuclear Repulsion	1641.56558802	Eh
Electronic Energy	-2902.67218404	Eh
One Electron Energy	-4979.93609006	Eh
Two Electron Energy	2077.26390602	Eh
Potential Energy	-2518.06013198	Eh
Kinetic Energy	1256.95353596	Eh
Virial Ratio	2.00330407
Dispersion correction	-0.019697061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.56389	-31.27151	1.29238
y	0.14639	1.22059	1.36697
z	-6.85562	4.11959	-2.73603
μ [Debye]			8.43966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10659602	Eh
CPCM Dielectric	-0.03677426	Eh
Nuclear Repulsion	1641.56558802	Eh
Dispersion correction	-0.019697061	Eh

Report data

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