CHLORCYCLIZINE_R_1

Title:	CHLORCYCLIZINE_R_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286100
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H22ClN2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
CHLORCYCLIZINE_R_1
Cl	5.341962	-1.262914	-0.339105
N	-1.310175	-0.495034	0.062646
N	-3.347274	-2.524972	0.134221
C	-2.720382	-0.200169	0.481424
C	-0.992418	-1.930378	0.352962
C	-0.316964	0.489598	0.672777
C	-3.680913	-1.158228	-0.190029
C	-2.009622	-2.834791	-0.311769
C	1.108048	0.068406	0.393587
C	-0.645244	1.901726	0.240042
C	-4.330635	-3.470103	-0.365763
C	1.872609	-0.459132	1.427643
C	1.680400	0.192970	-0.869003
C	-0.600970	2.907933	1.196537
C	-0.949804	2.235052	-1.077239
C	3.178372	-0.866584	1.212870
C	2.978874	-0.222619	-1.100385
C	-0.844667	4.226154	0.844012
C	-1.204055	3.550757	-1.428855
C	3.724054	-0.753097	-0.056058
C	-1.147767	4.549762	-0.468695
H	-2.936819	0.833169	0.223960
H	-2.748943	-0.317444	1.564244
H	-1.015739	-2.043086	1.436520
H	0.012621	-2.131463	-0.007217
H	-0.492429	0.405579	1.745970
H	-4.684912	-0.931084	0.168987
H	-3.684086	-0.976250	-1.281747
H	-1.908624	-2.757789	-1.411304
H	-1.764054	-3.863105	-0.045787
H	-4.066397	-4.476204	-0.043513
H	-4.403476	-3.463585	-1.463154
H	-5.309616	-3.230513	0.046663
H	1.451302	-0.550391	2.422202
H	1.129343	0.638803	-1.687498
H	-0.366886	2.662950	2.225977
H	-0.995893	1.482107	-1.858412
H	3.771475	-1.268404	2.022565
H	3.422009	-0.124256	-2.081611
H	-0.801828	4.999799	1.599032
H	-1.442335	3.795508	-2.455428
H	-1.342599	5.577511	-0.744388
H	-1.262299	-0.378725	-0.950122

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.719783
N2	C6	1.525853
N2	C4	1.500335
N2	C5	1.498488
N2	H43	1.020548
N3	C11	1.452672
N3	C7	1.443760
N3	C8	1.443679
C4	C7	1.513719
C4	H23	1.089527
C4	H22	1.086701
C5	C8	1.514772
C5	H24	1.089654
C5	H25	1.086401
C6	C10	1.512988
C6	C9	1.511955
C6	H26	1.090683
C7	H28	1.106786
C7	H27	1.090184
C8	H29	1.106846
C8	H30	1.090174
C9	C13	1.391846
C9	C12	1.390008
C10	C15	1.392513
C10	C14	1.388991
C11	H32	1.099825
C11	H31	1.088993
C11	H33	1.088991
C12	C16	1.384616
C12	H34	1.083963
C13	C17	1.382855
C13	H35	1.082758
C14	C18	1.386134
C14	H36	1.083771
C15	C19	1.385409
C15	H37	1.085947
C16	C20	1.385939
C16	H38	1.081127
C17	C20	1.388279
C17	H39	1.081133
C18	C21	1.385565
C18	H40	1.081858
C19	C21	1.386754
C19	H41	1.081912
C21	H42	1.081774

Total SCF energy

	Value	Units
Total Energy	-1268.70618757	Eh
Nuclear Repulsion	1764.06343003	Eh
Electronic Energy	-3032.76961760	Eh
One Electron Energy	-5213.04932490	Eh
Two Electron Energy	2180.27970730	Eh
Potential Energy	-2532.25645776	Eh
Kinetic Energy	1263.55027019	Eh
Virial Ratio	2.00408050
Dispersion correction	-0.022130175	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-37.09366	34.38994	-2.70372
y	-4.41697	4.03027	-0.38669
z	-0.18570	0.17955	-0.00615
μ [Debye]			6.94225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.70618757	Eh
Final Single Point Energy	-1268.73102865
Nuclear Repulsion	1764.06343003	Eh
Zero point vibrational energy	0.37437902	Eh
Dispersion correction	-0.022130175	Eh


Total enthalpy	-1268.33732621	Eh
Final Gibbs free energy	-1268.40143146	Eh

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