/bare_ions Amoxapine

Title:	/bare_ions Amoxapine
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200855
Program:	Orca 5.0.1 - RELEASE
Author:	Haack, Alexander
Formula:	C17H17ClN3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/bare_ions Amoxapine
Cl	-2.082207	3.748121	-1.149821
O	1.941689	0.425894	1.513329
N	-1.411190	-1.441874	0.301114
N	-4.034277	-2.463949	0.192102
N	0.853975	-1.627662	-0.027761
C	-1.650669	-2.845494	-0.059401
C	-2.501138	-0.857530	1.110995
C	-3.026251	-2.986375	-0.700005
C	-3.842265	-1.049534	0.431654
C	-0.218384	-0.874110	0.185716
C	-0.084059	0.592365	0.239737
C	0.970190	1.194436	0.921259
C	2.199125	-1.202891	-0.221469
C	-1.020259	1.394049	-0.414988
C	2.742193	-0.210336	0.583492
C	1.047106	2.572927	1.017137
C	-0.924076	2.768212	-0.337695
C	0.097153	3.361466	0.396617
C	2.997570	-1.861663	-1.143825
C	4.076327	0.128175	0.473677
C	4.336574	-1.528551	-1.252045
C	4.874461	-0.538864	-0.442011
H	-1.584699	-3.468851	0.836596
H	-0.905598	-3.168403	-0.784740
H	-2.293739	0.188064	1.305342
H	-2.504877	-1.393022	2.063718
H	-3.007376	-2.475142	-1.675642
H	-3.208806	-4.044871	-0.882655
H	-4.621131	-0.681640	1.098530
H	-3.877527	-0.448060	-0.490757
H	-4.965174	-2.668528	-0.136126
H	-1.817628	0.943048	-0.989932
H	1.862395	3.014435	1.573419
H	0.153472	4.439457	0.462707
H	2.570668	-2.635032	-1.770535
H	4.474823	0.901364	1.116344
H	4.960121	-2.043569	-1.969624
H	5.921812	-0.281861	-0.524353
H	0.734444	-2.625946	0.027835

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	C17	1.720767
O2	C15	1.382097
O2	C12	1.372958
N3	C7	1.478294
N3	C6	1.468833
N3	C10	1.326069
N4	C9	1.447351
N4	C8	1.443918
N4	H31	1.008045
N5	C13	1.423862
N5	C10	1.327918
N5	H39	1.006951
C6	C8	1.523958
C6	H23	1.093497
C6	H24	1.088815
C7	C9	1.515583
C7	H26	1.092907
C7	H25	1.083537
C8	H27	1.101627
C8	H28	1.089542
C9	H30	1.101752
C9	H29	1.089358
C10	C11	1.473605
C11	C14	1.395648
C11	C12	1.392265
C12	C16	1.383960
C13	C15	1.388543
C13	C19	1.386447
C14	C17	1.379692
C14	H32	1.081554
C15	C20	1.380783
C16	C18	1.381756
C16	H33	1.081238
C17	C18	1.390710
C18	H34	1.081482
C19	C21	1.384055
C19	H35	1.083102
C20	C22	1.385801
C20	H36	1.081499
C21	C22	1.387429
C21	H37	1.081191
C22	H38	1.081561

Total SCF energy

	Value	Units
Total Energy	-1357.57887448	Eh
Nuclear Repulsion	1925.93318184	Eh
Electronic Energy	-3283.51205632	Eh
One Electron Energy	-5658.29478667	Eh
Two Electron Energy	2374.78273035	Eh
Potential Energy	-2710.55709545	Eh
Kinetic Energy	1352.97822097	Eh
Virial Ratio	2.00340039
Dispersion correction	-0.019547577	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.07678	4.88595	-0.19083
y	-21.52178	19.70889	-1.81290
z	0.93476	-1.15163	-0.21687
μ [Debye]			4.66615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.57887448	Eh
Final Single Point Energy	-1357.598478
Nuclear Repulsion	1925.93318184	Eh
Zero point vibrational energy	0.32245003	Eh
Dispersion correction	-0.019547577	Eh

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