CHLORPROTHIXENE_1

Title:	CHLORPROTHIXENE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285681
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_1
Cl	4.095416	-2.109457	-0.810439
S	-1.190364	-0.115180	1.874102
N	0.543021	2.652822	0.367622
C	-0.647447	0.020533	-1.033150
C	0.728175	1.914775	-2.051879
C	0.460238	-0.581041	-0.250713
C	-1.984010	-0.537772	-0.721407
C	-0.509740	1.076142	-1.840217
C	1.462522	2.320841	-0.768987
C	0.308139	-0.686111	1.133219
C	-2.338273	-0.633556	0.625253
C	1.624468	-1.049431	-0.848635
C	-2.895469	-0.934675	-1.690608
C	1.337943	-1.198036	1.913908
C	-3.593223	-1.090173	0.998172
C	2.646533	-1.553956	-0.062177
C	-4.151467	-1.389877	-1.321835
C	1.293902	2.802312	1.640099
C	-0.312828	3.834466	0.094637
C	2.514804	-1.618449	1.319245
C	-4.501052	-1.460678	0.018270
H	0.445600	2.808025	-2.608241
H	1.462860	1.405337	-2.678508
H	2.099894	1.517419	-0.408409
H	2.083478	3.199774	-0.940532
H	-1.404549	1.429677	-2.341240
H	1.733276	-1.025010	-1.924888
H	-2.614275	-0.891783	-2.735473
H	1.212480	-1.288384	2.985291
H	-3.854595	-1.166337	2.045653
H	-4.856316	-1.697594	-2.082566
H	1.972053	3.648472	1.555743
H	1.853602	1.888364	1.823715
H	0.585782	2.968375	2.447864
H	0.323466	4.703326	-0.058597
H	-0.967952	3.996399	0.946574
H	-0.912611	3.646355	-0.791016
H	3.317848	-2.024775	1.918521
H	-5.478760	-1.823310	0.306133
H	-0.090445	1.850656	0.488573

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	1.722713
S2	C11	1.773706
S2	C10	1.766460
N3	C9	1.499191
N3	C18	1.485048
N3	C19	1.484345
N3	H40	1.029261
C4	C6	1.483599
C4	C7	1.481651
C4	C8	1.335901
C5	C9	1.532960
C5	C8	1.510146
C5	H23	1.091766
C5	H22	1.089625
C6	C10	1.396224
C6	C12	1.390083
C7	C11	1.395769
C7	C13	1.388395
C8	H26	1.084755
C9	H25	1.089742
C9	H24	1.087082
C10	C14	1.389978
C11	C15	1.386531
C12	C16	1.384803
C12	H27	1.082015
C13	C17	1.385905
C13	H28	1.082891
C14	C20	1.383970
C14	H29	1.082481
C15	C21	1.386231
C15	H30	1.082281
C16	C20	1.389186
C17	C21	1.386760
C17	H31	1.081764
C18	H32	1.087654
C18	H33	1.087327
C18	H34	1.086966
C19	H35	1.087781
C19	H36	1.086833
C19	H37	1.086051
C20	H38	1.081255
C21	H39	1.081795

Total SCF energy

	Value	Units
Total Energy	-1610.34391295	Eh
Nuclear Repulsion	1976.84245471	Eh
Electronic Energy	-3587.18636766	Eh
One Electron Energy	-6111.82953506	Eh
Two Electron Energy	2524.64316740	Eh
Potential Energy	-3215.88647527	Eh
Kinetic Energy	1605.54256232	Eh
Virial Ratio	2.00299048
Dispersion correction	-0.024190588	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.81206	8.93152	0.11946
y	25.97498	-22.23834	3.73664
z	-0.90148	1.07324	0.17176
μ [Debye]			9.51265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1610.34391295	Eh
Final Single Point Energy	-1610.36819518
Nuclear Repulsion	1976.84245471	Eh
Zero point vibrational energy	0.33468436	Eh
Dispersion correction	-0.024190588	Eh


Total enthalpy	-1610.01374058	Eh
Final Gibbs free energy	-1610.07827883	Eh

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