CHLORPHENAMINE

Title:	CHLORPHENAMINE
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286090
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H20ClN2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
CHLORPHENAMINE
C	-2.301753	-0.517679	-1.077696
C	-1.012795	-0.557814	-0.566042
C	-0.778039	-0.435012	0.798726
C	-1.873517	-0.286587	1.645972
C	-3.164322	-0.243428	1.150505
C	-3.373418	-0.353280	-0.216774
H	-2.475972	-0.624946	-2.139677
H	-0.189534	-0.706725	-1.253717
H	-1.721995	-0.210488	2.716913
H	-4.007976	-0.133472	1.817942
Cl	-4.977387	-0.298905	-0.845236
C	0.622825	-0.400731	1.394500
H	0.587063	-0.986452	2.315196
C	1.015432	1.032000	1.838838
H	2.073720	1.055390	2.108721
H	0.472066	1.244274	2.760555
C	0.665593	2.173082	0.893690
H	-0.360136	2.064634	0.545125
H	0.746902	3.132929	1.403750
C	2.806533	2.956056	-0.048665
H	3.454016	2.877837	-0.918844
H	3.302974	2.507247	0.807842
H	2.590727	4.003114	0.156033
C	0.834621	2.783765	-1.490822
H	-0.024748	2.153971	-1.709545
H	1.508368	2.795598	-2.344403
H	0.501937	3.797723	-1.274583
C	1.641814	-1.091101	0.513017
C	1.888909	-2.449738	0.661585
C	2.799073	-3.070038	-0.174154
H	1.366799	-3.010964	1.424935
C	3.149154	-0.975294	-1.229776
H	1.823540	1.217533	-0.510059
C	3.447005	-2.318957	-1.143271
H	3.003395	-4.127690	-0.070223
H	3.628636	-0.346494	-1.970994
H	4.167125	-2.762937	-1.815695
N	1.543777	2.233137	-0.316282
N	2.268829	-0.376117	-0.424404

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	C2	1.387376
C1	C6	1.384442
C1	H7	1.081509
C2	C3	1.390245
C2	H8	1.082973
C3	C12	1.522676
C3	C4	1.392813
C4	C5	1.383303
C4	H9	1.084281
C5	C6	1.387530
C5	H10	1.081348
C6	Cl11	1.723554
C12	C14	1.550579
C12	C28	1.513923
C12	H13	1.091801
C14	C17	1.522419
C14	H15	1.092409
C14	H16	1.090811
C17	N38	1.496277
C17	H19	1.089990
C17	H18	1.088751
C20	N38	1.479454
C20	H23	1.088487
C20	H21	1.087458
C20	H22	1.086962
C24	N38	1.478390
C24	H27	1.088829
C24	H25	1.087656
C24	H26	1.087509
C28	C29	1.388893
C28	N39	1.335331
C29	C30	1.382617
C29	H31	1.081793
C30	C34	1.386768
C30	H35	1.082209
C32	C34	1.378996
C32	N39	1.335144
C32	H36	1.083834
H33	N38	1.071106
C34	H37	1.080669

Total SCF energy

	Value	Units
Total Energy	-1191.30710385	Eh
Nuclear Repulsion	1548.43624796	Eh
Electronic Energy	-2739.74335181	Eh
One Electron Energy	-4681.57355230	Eh
Two Electron Energy	1941.83020049	Eh
Potential Energy	-2377.91462044	Eh
Kinetic Energy	1186.60751658	Eh
Virial Ratio	2.00396052
Dispersion correction	-0.021304307	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	27.52621	-24.15319	3.37302
y	14.47774	-12.67934	1.79840
z	3.23295	-3.18126	0.05169
μ [Debye]			9.71691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1191.30710385	Eh
Final Single Point Energy	-1191.3309665
Nuclear Repulsion	1548.43624796	Eh
Zero point vibrational energy	0.33735669	Eh
Dispersion correction	-0.021304307	Eh


Total enthalpy	-1190.97522835	Eh
Final Gibbs free energy	-1191.03728138	Eh

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