myclobutanil_CONF6_water

Title:	myclobutanil_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207560
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_CONF6_water
Cl	-3.433724	3.213464	0.630806
N	-0.463949	-2.341549	-0.450335
N	-0.073481	-2.633330	-1.696131
N	-2.291932	-2.299054	-1.626095
N	2.496791	-0.686197	2.865211
C	1.115818	-0.746741	0.644446
C	2.136175	-0.578657	-0.501548
C	0.467103	-2.163383	0.629216
C	2.871883	0.755454	-0.493866
C	0.017274	0.306837	0.654543
C	3.838299	0.904371	-1.665829
C	1.874279	-0.694249	1.896657
C	-0.511844	0.775008	-0.545011
C	-0.550446	0.747222	1.845178
C	5.004005	-0.073007	-1.636378
C	-1.572900	1.665317	-0.560170
C	-1.609606	1.641990	1.847594
C	-1.782286	-2.133037	-0.431637
C	-2.113257	2.094822	0.640402
C	-1.200776	-2.596923	-2.356721
H	1.623477	-0.713299	-1.454985
H	2.845178	-1.406180	-0.426905
H	-0.076512	-2.324864	1.558888
H	1.241788	-2.925234	0.558527
H	3.426597	0.873712	0.442589
H	2.150698	1.575550	-0.527007
H	4.228995	1.924460	-1.660636
H	3.288495	0.795691	-2.605159
H	-0.106290	0.457215	-1.496339
H	-0.177062	0.399957	2.800319
H	5.699840	0.123441	-2.452831
H	4.679112	-1.109497	-1.735384
H	5.562417	0.009515	-0.701838
H	-1.967322	2.016689	-1.503244
H	-2.030760	1.976397	2.785245
H	-2.324355	-1.885798	0.467434
H	-1.239264	-2.803781	-3.414399

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	1.730631
N2	C8	1.436674
N2	N3	1.337763
N2	C18	1.334856
N3	C20	1.307095
N4	C20	1.346537
N4	C18	1.309210
N5	C12	1.151383
C6	C8	1.558184
C6	C7	1.543594
C6	C10	1.522146
C6	C12	1.464941
C7	C9	1.523541
C7	H22	1.092269
C7	H21	1.090885
C8	H23	1.088983
C8	H24	1.088830
C9	C11	1.526314
C9	H25	1.094824
C9	H26	1.092595
C10	C13	1.392149
C10	C14	1.390632
C11	C15	1.521514
C11	H28	1.093817
C11	H27	1.092361
C13	C16	1.385179
C13	H29	1.081893
C14	C17	1.386519
C14	H30	1.082729
C15	H33	1.091787
C15	H32	1.090720
C15	H31	1.090584
C16	C19	1.384859
C16	H34	1.080935
C17	C19	1.384209
C17	H35	1.080920
C18	H36	1.078561
C20	H37	1.078404

Solvation input


CPCM Dielectric	-0.03006331Eh
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	-1261.10387529	Eh
Nuclear Repulsion	1653.19479657	Eh
Electronic Energy	-2914.29867185	Eh
One Electron Energy	-5002.95733831	Eh
Two Electron Energy	2088.65866646	Eh
Potential Energy	-2518.04846778	Eh
Kinetic Energy	1256.94459249	Eh
Virial Ratio	2.00330904
Dispersion correction	-0.020394714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.94893	-29.77930	0.16962
y	-7.09781	6.87553	-0.22228
z	-9.62906	9.32345	-0.30561
μ [Debye]			1.05286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10387529	Eh
Final Single Point Energy	-1261.12427
CPCM Dielectric	-0.03006331	Eh
Nuclear Repulsion	1653.19479657	Eh
Dispersion correction	-0.020394714	Eh

Report data

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