thenylchlor_CONF26_gas

Title:	thenylchlor_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365800
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
thenylchlor_CONF26_gas
Cl	4.200245	-1.919842	0.419004
S	-2.188989	-1.586813	1.847618
O	-2.557287	0.945922	-1.010370
O	1.464227	-2.779741	0.090175
N	0.475182	-0.800610	-0.403986
C	0.581747	0.608523	-0.570012
C	-0.838957	-1.409058	-0.614664
C	0.502538	1.455351	0.539469
C	0.725495	1.121998	-1.865721
C	-1.873529	-0.876520	0.315072
C	1.542026	-1.587681	-0.071507
C	0.575827	2.830594	0.326632
C	0.789880	2.498273	-2.036164
C	0.340068	0.953634	1.945079
C	0.805607	0.215385	-3.058092
C	-2.630763	0.250494	0.138382
C	0.713033	3.350553	-0.946487
C	2.859303	-0.824766	0.067299
C	-3.452773	0.552387	1.262295
C	-3.304741	-0.364009	2.258705
C	-2.974486	2.289486	-0.985924
H	-0.719765	-2.485232	-0.504000
H	-1.159693	-1.230497	-1.642860
H	0.526609	3.498054	1.178818
H	0.910325	2.905468	-3.032572
H	0.996293	1.499471	2.624109
H	-0.683810	1.106987	2.291550
H	0.552155	-0.106294	2.054807
H	1.442286	-0.651835	-2.883342
H	-0.180566	-0.162470	-3.334914
H	1.199642	0.746438	-3.923376
H	0.771811	4.421568	-1.091526
H	3.089630	-0.279431	-0.848502
H	2.800372	-0.088714	0.868925
H	-4.127739	1.393025	1.329915
H	-3.819940	-0.385834	3.205645
H	-2.691994	2.721147	-1.943414
H	-2.478453	2.855658	-0.192663
H	-4.058938	2.382097	-0.868988

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.766639
S2	C10	1.718350
S2	C20	1.705621
O3	C16	1.344861
O3	C21	1.407060
O4	C11	1.205488
N5	C7	1.463405
N5	C6	1.422876
N5	C11	1.366814
C6	C8	1.397977
C6	C9	1.401136
C7	H22	1.088395
C7	H23	1.091761
C7	C10	1.489411
C8	C12	1.393544
C8	C14	1.501285
C9	C13	1.388283
C9	C15	1.500038
C10	C16	1.369227
C11	C18	1.528570
C12	C17	1.382033
C12	H24	1.083580
C13	H25	1.083118
C13	C17	1.385526
C14	H27	1.091735
C14	H26	1.090711
C14	H28	1.086494
C15	H29	1.089940
C15	H31	1.089035
C15	H30	1.091761
C16	C19	1.424788
C17	H32	1.082388
C18	H34	1.089885
C18	H33	1.090473
C19	H35	1.080196
C19	C20	1.361811
C20	H36	1.078240
C21	H38	1.093555
C21	H37	1.087621
C21	H39	1.094663

Total SCF energy

	Value	Units
Total Energy	-1684.21710369	Eh
Nuclear Repulsion	2072.90943174	Eh
Electronic Energy	-3757.12653543	Eh
One Electron Energy	-6430.42085546	Eh
Two Electron Energy	2673.29432003	Eh
Potential Energy	-3363.49288528	Eh
Kinetic Energy	1679.27578159	Eh
Virial Ratio	2.00294253
Dispersion correction	-0.025970515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.38607	11.03526	-1.35081
y	20.00837	-17.65124	2.35713
z	-7.28249	6.96931	-0.31318
μ [Debye]			6.95118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21710369	Eh
Final Single Point Energy	-1684.2430742
Nuclear Repulsion	2072.90943174	Eh
Dispersion correction	-0.025970515	Eh

Report data

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