myclobutanil_CONF18_gas

Title:	myclobutanil_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207656
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_CONF18_gas
Cl	-3.799640	3.093121	0.792553
N	-0.185297	-2.179601	-0.476936
N	0.380104	-2.526447	-1.639246
N	-1.851298	-2.462651	-1.843354
N	2.500385	-0.185543	2.889097
C	1.127767	-0.394313	0.671964
C	2.079223	-0.094725	-0.507694
C	0.608582	-1.862363	0.674421
C	3.350070	-0.934246	-0.555179
C	-0.073987	0.544896	0.704630
C	4.208954	-0.624620	-1.779574
C	1.894779	-0.256389	1.914279
C	-0.651767	0.928087	1.911927
C	-0.680003	0.967258	-0.474970
C	4.745963	0.799920	-1.827905
C	-1.793435	1.711342	1.947230
C	-1.823372	1.749670	-0.454808
C	-1.519791	-2.141777	-0.620784
C	-2.377013	2.119059	0.759076
C	-0.655194	-2.686187	-2.426773
H	2.326197	0.967880	-0.455109
H	1.537663	-0.246514	-1.441787
H	-0.004278	-2.018332	1.562347
H	1.440269	-2.562936	0.723228
H	3.089215	-1.994476	-0.589174
H	3.942726	-0.780274	0.351567
H	3.632226	-0.836289	-2.685030
H	5.049098	-1.323149	-1.790866
H	-0.206771	0.627305	2.852273
H	-0.273694	0.690755	-1.437875
H	3.952440	1.539785	-1.940965
H	5.425068	0.932347	-2.670112
H	5.298311	1.045966	-0.918884
H	-2.221844	2.005040	2.895312
H	-2.280465	2.064715	-1.382325
H	-2.192572	-1.879914	0.181736
H	-0.544231	-2.983540	-3.457734

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	1.724467
N2	C8	1.434053
N2	C18	1.342757
N2	N3	1.338262
N3	C20	1.310556
N4	C20	1.349448
N4	C18	1.306727
N5	C12	1.149803
C6	C8	1.557154
C6	C7	1.544867
C6	C10	1.525580
C6	C12	1.466519
C7	C9	1.523845
C7	H21	1.092195
C7	H22	1.090347
C8	H23	1.090108
C8	H24	1.088526
C9	C11	1.527316
C9	H26	1.094137
C9	H25	1.092378
C10	C13	1.392204
C10	C14	1.391798
C11	C15	1.523164
C11	H27	1.094198
C11	H28	1.092663
C13	C16	1.384970
C13	H29	1.082932
C14	C17	1.385593
C14	H30	1.081077
C15	H33	1.091763
C15	H31	1.090808
C15	H32	1.089969
C16	C19	1.385102
C16	H34	1.081042
C17	C19	1.384370
C17	H35	1.080960
C18	H36	1.079465
C20	H37	1.078709

Total SCF energy

	Value	Units
Total Energy	-1261.08616948	Eh
Nuclear Repulsion	1642.69774405	Eh
Electronic Energy	-2903.78391353	Eh
One Electron Energy	-4982.26405743	Eh
Two Electron Energy	2078.48014390	Eh
Potential Energy	-2518.00840464	Eh
Kinetic Energy	1256.92223516	Eh
Virial Ratio	2.00331280
Dispersion correction	-0.020122628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.00600	-30.95774	0.04826
y	-8.63809	8.54013	-0.09796
z	-10.74606	10.38177	-0.36429
μ [Debye]			0.96665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08616948	Eh
Final Single Point Energy	-1261.10629211
Nuclear Repulsion	1642.69774405	Eh
Dispersion correction	-0.020122628	Eh

Report data

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