CARBINOXAMINE_R_2

Title:	CARBINOXAMINE_R_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286104
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H20ClN2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

40
CARBINOXAMINE_R_2
C	-4.059889	-0.331258	0.022272
C	-3.292448	-0.386852	-1.133563
C	-1.912804	-0.378179	-1.036024
C	-1.295490	-0.317895	0.208199
C	-2.076226	-0.273863	1.355086
C	-3.459520	-0.276900	1.269890
H	-3.777405	-0.439529	-2.098511
H	-1.311354	-0.433455	-1.934346
H	-1.608423	-0.241255	2.332872
H	-4.069123	-0.247300	2.162261
Cl	-5.778778	-0.339346	-0.096736
C	0.209523	-0.274096	0.311915
H	0.488257	-0.580267	1.328822
C	0.791112	1.118322	0.120443
C	0.071730	2.295979	0.142608
C	2.780775	2.317581	-0.224435
C	0.736484	3.501684	-0.024888
H	-0.999268	2.260003	0.280485
C	2.111339	3.518663	-0.212013
H	3.849728	2.237420	-0.366552
H	0.179003	4.429245	-0.014627
H	2.654093	4.442410	-0.348310
O	0.841504	-1.095767	-0.641946
C	1.360779	-2.323869	-0.164028
H	0.617129	-2.861666	0.431708
H	1.553649	-2.918609	-1.054826
C	2.630677	-2.127919	0.655075
H	2.385669	-1.756431	1.653673
H	3.107500	-3.107147	0.797034
C	4.704732	-0.955893	0.933608
H	4.364193	-0.593431	1.903915
H	5.373824	-0.213257	0.499805
H	5.275908	-1.877623	1.091546
C	3.997058	-1.578070	-1.283490
H	3.154534	-1.587430	-1.972345
H	4.460733	-2.571247	-1.272026
H	4.730380	-0.864695	-1.657109
N	3.558330	-1.166842	0.050336
N	2.118901	1.169886	-0.060806
H	2.679266	0.237486	-0.071962

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	Cl11	1.723023
C1	C2	1.388528
C1	C6	1.385622
C2	C3	1.383115
C2	H7	1.081241
C3	C4	1.390252
C3	H8	1.082488
C4	C12	1.509218
C4	C5	1.388106
C5	C6	1.385918
C5	H9	1.084421
C6	H10	1.081119
C12	C14	1.521097
C12	O23	1.408685
C12	H13	1.097968
C14	C15	1.380173
C14	N39	1.341094
C15	C17	1.386967
C15	H18	1.080436
C16	C19	1.375099
C16	N39	1.334936
C16	H20	1.081334
C17	C19	1.387635
C17	H21	1.082248
C19	H22	1.080031
O23	C24	1.416434
C24	C27	1.523800
C24	H25	1.094140
C24	H26	1.088318
C27	N38	1.466260
C27	H29	1.098362
C27	H28	1.093266
C30	N38	1.462500
C30	H33	1.095798
C30	H31	1.090340
C30	H32	1.089668
C34	N38	1.463107
C34	H36	1.096142
C34	H37	1.089154
C34	H35	1.088327
N39	H40	1.087889

Total SCF energy

	Value	Units
Total Energy	-1266.51856986	Eh
Nuclear Repulsion	1668.46556696	Eh
Electronic Energy	-2934.98413682	Eh
One Electron Energy	-5023.88156417	Eh
Two Electron Energy	2088.89742735	Eh
Potential Energy	-2528.04932088	Eh
Kinetic Energy	1261.53075102	Eh
Virial Ratio	2.00395378
Dispersion correction	-0.020618554	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	41.18776	-37.23690	3.95086
y	-6.19932	7.45657	1.25725
z	1.75765	-1.35801	0.39964
μ [Debye]			10.58734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1266.51856986	Eh
Final Single Point Energy	-1266.54211138
Nuclear Repulsion	1668.46556696	Eh
Zero point vibrational energy	0.34023547	Eh
Dispersion correction	-0.020618554	Eh


Total enthalpy	-1266.18260504	Eh
Final Gibbs free energy	-1266.24668318	Eh

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