myclobutanil_CONF10_water

Title:	myclobutanil_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207582
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_CONF10_water
Cl	-3.843479	3.091570	0.219987
N	-0.266740	-2.137965	-0.633194
N	-1.341072	-1.875858	-1.383125
N	-1.858068	-3.330007	0.244897
N	1.738603	-1.273824	2.482955
C	1.174287	-0.256798	0.140108
C	2.390587	0.595684	-0.295388
C	0.980383	-1.445224	-0.835148
C	3.717627	-0.146990	-0.385879
C	-0.087760	0.592825	0.201241
C	4.857830	0.797427	-0.747158
C	1.473956	-0.812232	1.461636
C	-0.857446	0.707359	1.351176
C	-0.506906	1.258593	-0.948130
C	6.191645	0.078830	-0.872647
C	-2.013853	1.475161	1.366198
C	-1.656117	2.028534	-0.950226
C	-0.593331	-2.999797	0.332746
C	-2.403445	2.130764	0.213175
C	-2.261442	-2.613138	-0.821090
H	2.478969	1.429201	0.404942
H	2.154932	1.030126	-1.269210
H	1.796598	-2.158651	-0.737492
H	0.989821	-1.076439	-1.858734
H	3.662572	-0.938627	-1.138506
H	3.947380	-0.636327	0.565760
H	4.932679	1.581426	0.011801
H	4.624967	1.304023	-1.688209
H	-0.574470	0.204153	2.266315
H	0.055373	1.182756	-1.869693
H	6.993193	0.771021	-1.132785
H	6.157109	-0.689500	-1.647122
H	6.469790	-0.409251	0.063151
H	-2.596060	1.553716	2.273834
H	-1.965059	2.536600	-1.853099
H	0.112946	-3.372637	1.057721
H	-3.269660	-2.641872	-1.203241

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	1.731154
N2	C8	1.440830
N2	N3	1.336146
N2	C18	1.335087
N3	C20	1.306348
N4	C20	1.346455
N4	C18	1.310082
N5	C12	1.151607
C6	C8	1.549542
C6	C7	1.547827
C6	C10	1.522616
C6	C12	1.464495
C7	C9	1.523413
C7	H21	1.092256
C7	H22	1.092063
C8	H23	1.088449
C8	H24	1.088035
C9	C11	1.523978
C9	H26	1.094465
C9	H25	1.093694
C10	C14	1.392833
C10	C13	1.388483
C11	C15	1.520260
C11	H28	1.093820
C11	H27	1.093744
C13	C16	1.388172
C13	H29	1.082022
C14	C17	1.383293
C14	H30	1.082214
C15	H32	1.091483
C15	H33	1.091469
C15	H31	1.090541
C16	C19	1.382411
C16	H34	1.081175
C17	C19	1.386525
C17	H35	1.081090
C18	H36	1.078622
C20	H37	1.078596

Solvation input


CPCM Dielectric	-0.03171660Eh
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	-1261.10378263	Eh
Nuclear Repulsion	1630.57922493	Eh
Electronic Energy	-2891.68300756	Eh
One Electron Energy	-4958.10907501	Eh
Two Electron Energy	2066.42606745	Eh
Potential Energy	-2518.05041752	Eh
Kinetic Energy	1256.94663490	Eh
Virial Ratio	2.00330734
Dispersion correction	-0.019185507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.85650	-36.83305	2.02345
y	-4.77392	5.60231	0.82839
z	-7.59019	5.87289	-1.71731
μ [Debye]			7.06679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10378263	Eh
Final Single Point Energy	-1261.12296813
CPCM Dielectric	-0.0317166	Eh
Nuclear Repulsion	1630.57922493	Eh
Dispersion correction	-0.019185507	Eh

Report data

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