thenylchlor_CONF6_gas

Title:	thenylchlor_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365791
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_CONF6_gas
Cl	2.968381	-1.605436	-1.780162
S	-2.501864	-2.057584	-0.170047
O	-2.003510	1.430868	1.342626
O	1.747184	-2.699639	1.174478
N	0.737862	-0.723772	0.700860
C	0.810396	0.586599	0.145928
C	-0.452648	-1.070017	1.482766
C	1.265676	1.633670	0.959687
C	0.398055	0.818466	-1.167546
C	-1.726080	-0.831495	0.750382
C	1.780214	-1.602715	0.662962
C	1.329453	2.914331	0.430376
C	0.477404	2.120511	-1.661727
C	1.677525	1.392893	2.381993
C	-0.149469	-0.250631	-2.064292
C	-2.415413	0.347392	0.661483
C	0.939328	3.158467	-0.877370
C	3.039522	-1.141865	-0.057977
C	-3.559267	0.263948	-0.183497
C	-3.716785	-0.985723	-0.699656
C	-2.411134	2.690058	0.864081
H	-0.461480	-0.489463	2.408081
H	-0.354978	-2.114174	1.772704
H	1.692932	3.727183	1.046912
H	0.172728	2.311060	-2.683802
H	2.204465	2.256709	2.784234
H	0.808664	1.220363	3.019546
H	2.332097	0.528249	2.493684
H	0.028357	-1.254293	-1.693952
H	-1.228101	-0.127684	-2.179713
H	0.297973	-0.181572	-3.055514
H	1.001274	4.159891	-1.283244
H	3.206672	-0.068789	-0.015792
H	3.884814	-1.663034	0.384047
H	-4.238626	1.077860	-0.389840
H	-4.506962	-1.327749	-1.348436
H	-3.479279	2.866010	1.027273
H	-2.184200	2.813668	-0.198096
H	-1.849466	3.434229	1.424099

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	1.784903
S2	C10	1.718233
S2	C20	1.704525
O3	C16	1.344448
O3	C21	1.407381
O4	C11	1.210777
N5	C11	1.363992
N5	C6	1.424880
N5	C7	1.465802
C6	C9	1.396066
C6	C8	1.402085
C7	H23	1.088057
C7	H22	1.092396
C7	C10	1.488257
C8	C14	1.500182
C8	C12	1.387202
C9	C13	1.394931
C9	C15	1.498968
C10	C16	1.368524
C11	C18	1.522495
C12	C17	1.386362
C12	H24	1.083034
C13	C17	1.380559
C13	H25	1.083408
C14	H27	1.091403
C14	H26	1.088872
C14	H28	1.090206
C15	H31	1.089722
C15	H30	1.091735
C15	H29	1.084487
C16	C19	1.424555
C17	H32	1.082322
C18	H34	1.086978
C18	H33	1.086835
C19	H35	1.080074
C19	C20	1.361216
C20	H36	1.078089
C21	H37	1.094771
C21	H39	1.087604
C21	H38	1.093160

Total SCF energy

	Value	Units
Total Energy	-1684.21643250	Eh
Nuclear Repulsion	2103.59917462	Eh
Electronic Energy	-3787.81560711	Eh
One Electron Energy	-6492.00521163	Eh
Two Electron Energy	2704.18960452	Eh
Potential Energy	-3363.51054657	Eh
Kinetic Energy	1679.29411407	Eh
Virial Ratio	2.00293118
Dispersion correction	-0.027029740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.22627	5.41561	-0.81066
y	19.03714	-16.99106	2.04608
z	5.50886	-5.56722	-0.05836
μ [Debye]			5.59601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.2164325	Eh
Final Single Point Energy	-1684.24346224
Nuclear Repulsion	2103.59917462	Eh
Dispersion correction	-0.027029740	Eh

Report data

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