CLORGILINE_R_2

Title:	CLORGILINE_R_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286060
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C13H16Cl2NO
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

33
CLORGILINE_R_2
C	3.361406	1.229763	-0.430530
C	2.050868	1.640345	-0.238019
C	1.084171	0.726755	0.146874
C	1.449071	-0.604543	0.331446
C	2.749861	-1.023290	0.144526
C	3.707366	-0.095492	-0.238522
H	4.113780	1.945842	-0.729655
H	1.799720	2.680338	-0.389198
H	3.015511	-2.060200	0.293454
O	-0.225492	1.041212	0.368686
C	-0.706003	2.337019	0.031590
H	-0.533973	2.524381	-1.033231
H	-0.181048	3.099869	0.610073
C	-2.187275	2.357352	0.361293
H	-2.326335	2.327880	1.443048
H	-2.598598	3.311837	0.030457
C	-2.986313	1.258144	-0.323694
H	-2.757345	1.228989	-1.389469
H	-4.058646	1.410981	-0.216845
C	-3.032939	-1.193666	-0.757132
H	-2.731234	-2.141498	-0.311489
H	-2.424560	-1.034356	-1.647734
C	-4.449598	-1.196261	-1.083546
C	-5.611341	-1.213094	-1.362356
H	-6.646275	-1.239184	-1.618043
C	-3.290397	-0.357688	1.551411
H	-4.372804	-0.363868	1.449178
H	-2.978238	0.422766	2.237945
H	-2.942151	-1.319213	1.919973
N	-2.681335	-0.112008	0.219239
H	-1.657363	-0.145059	0.336676
Cl	0.243337	-1.762786	0.801454
Cl	5.333007	-0.608513	-0.477131

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	1.386776
C1	C6	1.383060
C1	H7	1.080885
C2	C3	1.384663
C2	H8	1.080516
C3	C4	1.392686
C3	O10	1.365028
C4	Cl32	1.736729
C4	C5	1.379254
C5	C6	1.387210
C5	H9	1.080709
C6	Cl33	1.721288
O10	C11	1.422547
C11	C14	1.517657
C11	H12	1.094780
C11	H13	1.091861
C14	C17	1.521817
C14	H15	1.091055
C14	H16	1.090725
C17	N30	1.505026
C17	H18	1.090483
C17	H19	1.088427
C20	N30	1.498970
C20	C23	1.453780
C20	H22	1.090264
C20	H21	1.089958
C23	C24	1.194849
C24	H25	1.066370
C26	N30	1.485260
C26	H27	1.087242
C26	H29	1.087034
C26	H28	1.085302
N30	H31	1.031214

Total SCF energy

	Value	Units
Total Energy	-1555.16444086	Eh
Nuclear Repulsion	1433.00454136	Eh
Electronic Energy	-2988.16898222	Eh
One Electron Energy	-4959.89736169	Eh
Two Electron Energy	1971.72837947	Eh
Potential Energy	-3106.10819607	Eh
Kinetic Energy	1550.94375522	Eh
Virial Ratio	2.00272137
Dispersion correction	-0.016723457	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-34.66021	30.20975	-4.45046
y	13.72283	-12.46625	1.25659
z	0.53896	-0.53785	0.00111
μ [Debye]			11.75445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.16444086	Eh
Final Single Point Energy	-1555.18116365
Nuclear Repulsion	1433.00454136	Eh
Zero point vibrational energy	0.27221604	Eh
Dispersion correction	-0.016723457	Eh


Total enthalpy	-1554.89067947	Eh
Final Gibbs free energy	-1554.95305323	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License