myclobutanil_CONF34_gas

Title:	myclobutanil_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207643
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_CONF34_gas
Cl	-3.267250	3.409887	0.337646
N	-0.587800	-2.332481	-0.776799
N	-0.608113	-3.429303	-0.012350
N	-2.695939	-2.730504	-0.436124
N	1.710519	-1.835082	2.131825
C	1.156773	-0.660813	-0.137015
C	2.494060	-0.093060	-0.662482
C	0.652631	-1.719680	-1.151224
C	3.106134	0.991205	0.213943
C	0.082138	0.401824	0.038009
C	4.404746	1.556805	-0.355779
C	1.439978	-1.326284	1.137477
C	-0.744558	0.436684	1.153435
C	-0.152380	1.317135	-0.985334
C	5.553670	0.558243	-0.401259
C	-1.775253	1.359038	1.252856
C	-1.176447	2.244056	-0.899932
C	-1.846682	-1.924703	-1.014326
C	-1.987755	2.259753	0.224537
C	-1.889099	-3.632504	0.164657
H	2.333984	0.296875	-1.672337
H	3.188403	-0.930052	-0.771638
H	1.394090	-2.508720	-1.271816
H	0.522915	-1.228395	-2.116579
H	3.293999	0.592136	1.214941
H	2.387166	1.804261	0.338951
H	4.702082	2.412554	0.254548
H	4.221470	1.956094	-1.358333
H	-0.598549	-0.264167	1.964962
H	0.468489	1.324234	-1.872791
H	5.752028	0.142329	0.587812
H	6.471600	1.032655	-0.747890
H	5.353304	-0.277043	-1.073418
H	-2.411073	1.368545	2.126959
H	-1.341669	2.950468	-1.701501
H	-2.086005	-1.051652	-1.602469
H	-2.257538	-4.463474	0.744886

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	1.724155
N2	C8	1.433314
N2	C18	1.344428
N2	N3	1.337091
N3	C20	1.309025
N4	C20	1.351123
N4	C18	1.305707
N5	C12	1.149259
C6	C8	1.550477
C6	C7	1.544926
C6	C10	1.521404
C6	C12	1.465396
C7	C9	1.522625
C7	H21	1.094295
C7	H22	1.092970
C8	H24	1.090916
C8	H23	1.089444
C9	C11	1.526722
C9	H25	1.093868
C9	H26	1.092521
C10	C14	1.392847
C10	C13	1.388818
C11	C15	1.522899
C11	H28	1.094594
C11	H27	1.092343
C13	C16	1.386706
C13	H29	1.082168
C14	C17	1.383904
C14	H30	1.083101
C15	H31	1.091142
C15	H33	1.090709
C15	H32	1.089869
C16	C19	1.383432
C16	H34	1.080932
C17	C19	1.386686
C17	H35	1.081124
C18	H36	1.079540
C20	H37	1.078390

Total SCF energy

	Value	Units
Total Energy	-1261.08447966	Eh
Nuclear Repulsion	1642.42974437	Eh
Electronic Energy	-2903.51422403	Eh
One Electron Energy	-4981.85246543	Eh
Two Electron Energy	2078.33824140	Eh
Potential Energy	-2518.01869661	Eh
Kinetic Energy	1256.93421695	Eh
Virial Ratio	2.00330189
Dispersion correction	-0.019940672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.97013	-33.00740	0.96273
y	-1.70502	2.91732	1.21229
z	-7.00288	5.43729	-1.56559
μ [Debye]			5.59633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08447966	Eh
Final Single Point Energy	-1261.10442033
Nuclear Repulsion	1642.42974437	Eh
Dispersion correction	-0.019940672	Eh

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