SERTRALINE_1

Title:	SERTRALINE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285795
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H18Cl2N
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
SERTRALINE_1
C	-3.219443	0.919479	-2.421671
C	-2.003992	1.243256	-1.841160
C	-1.706979	0.853598	-0.540973
C	-2.665077	0.134013	0.175124
C	-3.889338	-0.181399	-0.404357
C	-4.166382	0.202455	-1.704998
H	-3.431761	1.234792	-3.434723
H	-1.270375	1.805246	-2.406886
C	-0.349531	1.163520	0.053543
C	-2.380867	-0.198897	1.611878
H	-4.638188	-0.713058	0.172214
H	-5.120709	-0.041814	-2.151676
C	-1.698834	0.980860	2.282739
C	-0.376221	1.349153	1.604899
H	-3.297115	-0.477108	2.133122
H	-2.406354	1.807667	2.221974
H	0.432597	0.764677	2.047557
H	-1.536200	0.793136	3.347087
H	-0.140295	2.382212	1.848774
H	-0.018051	2.106899	-0.381178
C	0.692231	0.117309	-0.348412
C	2.055968	0.366602	-0.139512
C	0.336411	-1.103333	-0.917211
C	3.011079	-0.599004	-0.452069
C	1.288028	-2.066596	-1.226333
H	-0.698822	-1.285107	-1.179150
C	2.622874	-1.821667	-0.985304
H	0.985158	-3.001572	-1.678806
H	3.379853	-2.555280	-1.224597
C	-2.122223	-2.703368	1.310243
H	-2.466889	-2.602336	0.284966
H	-1.391091	-3.504263	1.381273
H	-2.964376	-2.903937	1.967311
N	-1.483126	-1.427173	1.719600
H	-1.151132	-1.501847	2.679525
H	-0.652053	-1.278137	1.133313
Cl	4.681435	-0.307138	-0.197203
Cl	2.566106	1.891450	0.478989

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	C6	1.387241
C1	C2	1.385332
C1	H7	1.082024
C2	C3	1.389437
C2	H8	1.083546
C3	C9	1.513990
C3	C4	1.395904
C4	C10	1.501954
C4	C5	1.390719
C5	C6	1.384111
C5	H11	1.084376
C6	H12	1.081632
C9	C14	1.562651
C9	C21	1.530161
C9	H20	1.090333
C10	N34	1.525190
C10	C13	1.518898
C10	H15	1.090233
C13	C14	1.531147
C13	H18	1.092944
C13	H16	1.089902
C14	H17	1.091671
C14	H19	1.087358
C21	C22	1.401986
C21	C23	1.392877
C22	Cl38	1.722773
C22	C24	1.393673
C23	C25	1.388887
C23	H26	1.083218
C24	Cl37	1.714710
C24	C27	1.389226
C25	C27	1.378368
C25	H28	1.081962
C27	H29	1.080956
C30	N34	1.484820
C30	H33	1.086825
C30	H32	1.086753
C30	H31	1.086368
N34	H36	1.027923
N34	H35	1.018456

Total SCF energy

	Value	Units
Total Energy	-1633.65317395	Eh
Nuclear Repulsion	1838.64979362	Eh
Electronic Energy	-3472.30296757	Eh
One Electron Energy	-5870.73846002	Eh
Two Electron Energy	2398.43549245	Eh
Potential Energy	-3261.98365472	Eh
Kinetic Energy	1628.33048077	Eh
Virial Ratio	2.00326880
Dispersion correction	-0.022682748	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-36.08806	32.80480	-3.28326
y	-11.05801	8.92190	-2.13611
z	6.27287	-4.52363	1.74924
μ [Debye]			10.90387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.65317395	Eh
Final Single Point Energy	-1633.67869805
Nuclear Repulsion	1838.64979362	Eh
Zero point vibrational energy	0.31980208	Eh
Dispersion correction	-0.022682748	Eh


Total enthalpy	-1633.34068624	Eh
Final Gibbs free energy	-1633.40234995	Eh

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