CARBINOXAMINE_R_1

Title:	CARBINOXAMINE_R_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286105
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_1
C	-4.033402	-0.327030	0.004371
C	-3.259059	-0.368683	-1.147005
C	-1.880228	-0.341489	-1.041073
C	-1.268408	-0.276665	0.205949
C	-2.057920	-0.244419	1.347164
C	-3.440597	-0.265781	1.254857
H	-3.737842	-0.421959	-2.115021
H	-1.274045	-0.377811	-1.937138
H	-1.595806	-0.199649	2.327079
H	-4.055391	-0.242245	2.143854
Cl	-5.752566	-0.358982	-0.124329
C	0.233650	-0.212369	0.320960
H	0.506284	-0.520236	1.338542
C	0.838348	1.171155	0.124115
C	0.078856	2.323555	0.036197
C	2.788259	2.374492	-0.053225
C	0.724259	3.543378	-0.103004
H	-0.999574	2.266523	0.072690
C	2.105887	3.574181	-0.148769
H	3.871911	2.353908	-0.085432
H	0.149925	4.457549	-0.177269
H	2.648734	4.502488	-0.256631
O	0.864279	-1.071428	-0.622489
C	1.268440	-2.324868	-0.137577
H	0.503493	-2.793684	0.488885
H	1.405307	-2.962485	-1.010160
C	2.563735	-2.205516	0.662459
H	2.374011	-1.816911	1.663109
H	3.053068	-3.175033	0.765272
H	2.999923	-0.311898	-0.011161
C	4.713177	-1.054855	0.865371
H	4.404365	-0.712142	1.850112
H	5.351954	-0.305315	0.404849
H	5.257644	-1.993136	0.954312
C	3.872063	-1.620418	-1.365110
H	2.982346	-1.584858	-1.986087
H	4.307570	-2.618330	-1.376200
H	4.596620	-0.902127	-1.740190
N	3.512110	-1.249960	0.022830
N	2.175592	1.201610	0.082081

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	1.724271
C1	C2	1.388167
C1	C6	1.385238
C2	C3	1.383162
C2	H7	1.081262
C3	C4	1.390536
C3	H8	1.082455
C4	C12	1.507826
C4	C5	1.388071
C5	C6	1.385919
C5	H9	1.084337
C6	H10	1.081130
C12	C14	1.522677
C12	O23	1.423296
C12	H13	1.097536
C14	C15	1.382962
C14	N40	1.338251
C15	C17	1.387044
C15	H18	1.080553
C16	C19	1.383479
C16	N40	1.330158
C16	H20	1.084326
C17	C19	1.382729
C17	H21	1.082166
C19	H22	1.080773
O23	C24	1.403424
C24	C27	1.527119
C24	H25	1.094252
C24	H26	1.089353
C27	N39	1.490513
C27	H29	1.090862
C27	H28	1.090096
H30	N39	1.069323
C31	N39	1.480035
C31	H34	1.088451
C31	H32	1.087443
C31	H33	1.087165
C35	N39	1.480940
C35	H37	1.088861
C35	H38	1.087019
C35	H36	1.085575

Total SCF energy

	Value	Units
Total Energy	-1266.52403360	Eh
Nuclear Repulsion	1665.90398966	Eh
Electronic Energy	-2932.42802326	Eh
One Electron Energy	-5019.36284496	Eh
Two Electron Energy	2086.93482170	Eh
Potential Energy	-2528.05900277	Eh
Kinetic Energy	1261.53496917	Eh
Virial Ratio	2.00395476
Dispersion correction	-0.020663265	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.78920	-35.52554	5.26366
y	-6.85621	6.10164	-0.75457
z	1.48950	-1.09506	0.39444
μ [Debye]			13.55307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1266.5240336	Eh
Final Single Point Energy	-1266.54746016
Nuclear Repulsion	1665.90398966	Eh
Zero point vibrational energy	0.34185393	Eh
Dispersion correction	-0.020663265	Eh


Total enthalpy	-1266.18623731	Eh
Final Gibbs free energy	-1266.25058405	Eh

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