myclobutanil_CONF31_water

Title:	myclobutanil_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436144
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF31_water
Cl	-3.011775	3.487416	0.388158
N	-0.633951	-2.348270	-0.857963
N	-0.788775	-3.434895	-0.094992
N	-2.783707	-2.542023	-0.605472
N	1.527554	-2.161175	2.161771
C	1.173830	-0.829075	-0.060214
C	2.569454	-0.323055	-0.486349
C	0.665945	-1.807410	-1.148936
C	3.203322	0.660382	0.487238
C	0.157805	0.289095	0.116962
C	4.592339	1.112783	0.047478
C	1.345961	-1.573972	1.188219
C	-0.727624	0.322754	1.186881
C	0.040050	1.261943	-0.873734
C	4.597441	1.909923	-1.249290
C	-1.704270	1.303756	1.278948
C	-0.929486	2.247317	-0.797135
C	-1.829229	-1.822111	-1.139109
C	-1.797302	2.259938	0.284101
C	-2.087852	-3.509761	0.023425
H	2.472484	0.121830	-1.478463
H	3.220619	-1.192584	-0.610421
H	1.365602	-2.630856	-1.276416
H	0.612315	-1.270835	-2.095156
H	3.278893	0.198979	1.475642
H	2.560912	1.537457	0.605694
H	5.244976	0.240617	-0.052933
H	5.023446	1.723018	0.844269
H	-0.677755	-0.418676	1.973825
H	0.701423	1.266434	-1.730708
H	3.929821	2.771719	-1.184823
H	4.279505	1.311277	-2.104030
H	5.596022	2.284977	-1.475814
H	-2.382562	1.311679	2.120720
H	-1.003050	2.994302	-1.575572
H	-1.955975	-0.939009	-1.746207
H	-2.557613	-4.304831	0.580848

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	1.729877
N2	C8	1.437680
N2	C18	1.335880
N2	N3	1.336731
N3	C20	1.306610
N4	C20	1.347680
N4	C18	1.309225
N5	C12	1.151341
C6	C8	1.549323
C6	C12	1.463928
C6	C7	1.544478
C6	C10	1.521185
C7	C9	1.522107
C7	H22	1.093385
C7	H21	1.091612
C8	H23	1.088042
C8	H24	1.089092
C9	C11	1.525590
C9	H26	1.093610
C9	H25	1.093410
C10	C14	1.393477
C10	C13	1.389188
C11	H28	1.092298
C11	C15	1.522191
C11	H27	1.093934
C13	C16	1.387328
C13	H29	1.082352
C14	C17	1.384496
C14	H30	1.082515
C15	H31	1.092046
C15	H33	1.090478
C15	H32	1.090890
C16	H34	1.081075
C16	C19	1.382989
C17	H35	1.081371
C17	C19	1.386483
C18	H36	1.079121
C20	H37	1.078671

Solvation input


CPCM Dielectric	-0.03653369Eh
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	-1261.10541019	Eh
Nuclear Repulsion	1650.76662074	Eh
Electronic Energy	-2911.87203093	Eh
One Electron Energy	-4998.28944574	Eh
Two Electron Energy	2086.41741481	Eh
Potential Energy	-2518.05225559	Eh
Kinetic Energy	1256.94684540	Eh
Virial Ratio	2.00330847
Dispersion correction	-0.020245722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.05230	-30.44568	1.60662
y	-0.03489	1.58216	1.54727
z	-7.80532	5.37856	-2.42676
μ [Debye]			8.37808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10541019	Eh
Final Single Point Energy	-1261.12565591
CPCM Dielectric	-0.03653369	Eh
Nuclear Repulsion	1650.76662074	Eh
Dispersion correction	-0.020245722	Eh

Report data

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