myclobutanil_CONF9_gas

Title:	myclobutanil_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436183
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_CONF9_gas
Cl	-4.119364	2.835234	0.755944
N	-0.042074	-2.076806	-0.468906
N	0.540558	-2.360625	-1.639704
N	-1.688866	-2.513398	-1.817975
N	2.445287	0.167463	2.894822
C	1.111194	-0.179372	0.671192
C	2.043248	0.198171	-0.501537
C	0.729307	-1.688979	0.676343
C	3.367798	-0.551601	-0.553068
C	-0.171089	0.646597	0.694026
C	4.254469	-0.046985	-1.685903
C	1.855198	0.033922	1.917058
C	-0.813224	0.997679	-0.489786
C	-0.783154	0.986990	1.897304
C	5.582943	-0.784860	-1.757274
C	-2.024781	1.669859	-0.477615
C	-1.993325	1.660145	1.924528
C	-1.375530	-2.167686	-0.597496
C	-2.611577	1.998736	0.732325
C	-0.483663	-2.617075	-2.416149
H	2.226165	1.274191	-0.439226
H	1.517747	0.023370	-1.440018
H	0.140119	-1.902157	1.568463
H	1.623207	-2.309345	0.717204
H	3.184595	-1.618349	-0.705295
H	3.904384	-0.451069	0.395017
H	4.436344	1.024025	-1.557768
H	3.723617	-0.155235	-2.636032
H	-0.382838	0.749831	-1.450014
H	-0.313115	0.739167	2.840810
H	6.150140	-0.669015	-0.832707
H	6.202937	-0.412127	-2.572296
H	5.433521	-1.853163	-1.919503
H	-2.508945	1.930415	-1.408231
H	-2.448258	1.922298	2.869523
H	-2.060683	-1.974952	0.214028
H	-0.357310	-2.896960	-3.450172

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	1.724444
N2	N3	1.338201
N2	C18	1.342721
N2	C8	1.434236
N3	C20	1.310596
N4	C20	1.349472
N4	C18	1.306624
N5	C12	1.149809
C6	C7	1.544848
C6	C12	1.466703
C6	C8	1.557170
C6	C10	1.525449
C7	H21	1.093234
C7	H22	1.089703
C7	C9	1.522907
C8	H24	1.088844
C8	H23	1.090168
C9	H25	1.093018
C9	H26	1.094028
C9	C11	1.524512
C10	C13	1.391764
C10	C14	1.392253
C11	H27	1.093874
C11	H28	1.093740
C11	C15	1.521314
C13	H29	1.081064
C13	C16	1.385585
C14	C17	1.385061
C14	H30	1.082846
C15	H31	1.090851
C15	H33	1.090833
C15	H32	1.089763
C16	C19	1.384357
C16	H34	1.080903
C17	H35	1.081066
C17	C19	1.385001
C18	H36	1.079422
C20	H37	1.078659

Total SCF energy

	Value	Units
Total Energy	-1261.08751862	Eh
Nuclear Repulsion	1634.74313074	Eh
Electronic Energy	-2895.83064935	Eh
One Electron Energy	-4966.35928653	Eh
Two Electron Energy	2070.52863718	Eh
Potential Energy	-2518.01519122	Eh
Kinetic Energy	1256.92767260	Eh
Virial Ratio	2.00330953
Dispersion correction	-0.019755364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.78946	-33.73681	0.05265
y	-10.05261	9.95694	-0.09568
z	-10.36575	10.00372	-0.36203
μ [Debye]			0.96116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.08751862	Eh
Final Single Point Energy	-1261.10727398
Nuclear Repulsion	1634.74313074	Eh
Dispersion correction	-0.019755364	Eh

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