CHLORPROTHIXENE_2

Title:	CHLORPROTHIXENE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285680
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H19ClNS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

40
CHLORPROTHIXENE_2
Cl	-3.229585	1.992364	-1.166026
S	2.570320	1.538207	1.143880
N	-3.443385	-1.422951	0.232522
C	0.917932	-0.811285	0.115152
C	-1.135529	-1.868958	1.140887
C	0.290879	0.522284	0.007492
C	2.354805	-0.859698	-0.225970
C	0.263901	-1.880469	0.585466
C	-2.226004	-2.302628	0.149041
C	0.940982	1.649425	0.512921
C	3.186626	0.174134	0.209918
C	-0.960474	0.682616	-0.577894
C	2.911115	-1.912265	-0.947281
C	0.281142	2.877663	0.531076
C	4.553297	0.127305	-0.040562
C	-1.613796	1.896710	-0.528026
C	4.270534	-1.959160	-1.196734
C	-4.367926	-1.656033	-0.908895
C	-4.148000	-1.549485	1.536207
C	-1.007475	3.003468	0.043492
C	5.092647	-0.941390	-0.733838
H	-1.354895	-0.856593	1.489231
H	-1.169204	-2.513307	2.019812
H	-1.871301	-2.235829	-0.877538
H	-2.570322	-3.322822	0.316907
H	0.810281	-2.812725	0.671982
H	-1.402718	-0.144948	-1.115455
H	2.264301	-2.696606	-1.320821
H	0.786029	3.748490	0.929187
H	5.189753	0.934045	0.299943
H	4.688739	-2.784161	-1.757649
H	-4.707237	-2.688891	-0.879887
H	-3.838032	-1.460426	-1.837524
H	-5.214545	-0.980207	-0.821903
H	-4.532396	-2.563230	1.624299
H	-4.967345	-0.836027	1.564258
H	-3.453157	-1.342969	2.344699
H	-1.519464	3.954998	0.077742
H	6.156348	-0.969302	-0.929356
H	-3.113027	-0.456557	0.152087

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	C16	1.739818
S2	C11	1.764317
S2	C10	1.750777
N3	C9	1.504266
N3	C19	1.487309
N3	C18	1.487258
N3	H40	1.024463
C4	C7	1.477603
C4	C6	1.477563
C4	C8	1.338696
C5	C9	1.536543
C5	C8	1.505666
C5	H22	1.092862
C5	H23	1.090334
C6	C10	1.395901
C6	C12	1.390779
C7	C11	1.396686
C7	C13	1.392001
C8	H26	1.084028
C9	H25	1.089738
C9	H24	1.088182
C10	C14	1.394377
C11	C15	1.390224
C12	C16	1.379616
C12	H27	1.081394
C13	C17	1.382912
C13	H28	1.083093
C14	C20	1.383510
C14	H29	1.082471
C15	C21	1.383343
C15	H30	1.082520
C16	C20	1.385342
C17	C21	1.387803
C17	H31	1.081734
C18	H32	1.087552
C18	H33	1.086923
C18	H34	1.086771
C19	H35	1.087750
C19	H36	1.086801
C19	H37	1.085871
C20	H38	1.081071
C21	H39	1.081881

Total SCF energy

	Value	Units
Total Energy	-1610.33563725	Eh
Nuclear Repulsion	1916.51506532	Eh
Electronic Energy	-3526.85070257	Eh
One Electron Energy	-5991.90816632	Eh
Two Electron Energy	2465.05746376	Eh
Potential Energy	-3215.86599572	Eh
Kinetic Energy	1605.53035847	Eh
Virial Ratio	2.00299295
Dispersion correction	-0.021594276	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.13381	10.76123	-4.37258
y	-22.66268	20.09170	-2.57098
z	3.53814	-3.08803	0.45011
μ [Debye]			12.94371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1610.33563725	Eh
Final Single Point Energy	-1610.35723303
Nuclear Repulsion	1916.51506532	Eh
Zero point vibrational energy	0.33465163	Eh
Dispersion correction	-0.021594276	Eh


Total enthalpy	-1610.00272155	Eh
Final Gibbs free energy	-1610.06760919	Eh

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