thenylchlor_CONF34_water

Title:	thenylchlor_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365765
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_CONF34_water
Cl	2.250020	-1.865565	-2.046198
S	-2.091018	-2.334710	0.499606
O	-2.577201	1.470556	0.746012
O	1.028096	-2.571407	0.931792
N	0.753271	-0.344379	0.717343
C	1.157466	0.907985	0.166857
C	-0.412274	-0.359001	1.605797
C	2.034064	1.699226	0.922660
C	0.662840	1.331983	-1.067195
C	-1.692487	-0.713379	0.928083
C	1.410076	-1.496286	0.488081
C	2.423949	2.929841	0.413017
C	1.082489	2.574609	-1.545633
C	2.565996	1.212953	2.236728
C	-0.293621	0.529575	-1.898868
C	-2.687000	0.142582	0.535166
C	1.949817	3.366284	-0.816724
C	2.666450	-1.432501	-0.358898
C	-3.778495	-0.515307	-0.105037
C	-3.578635	-1.857949	-0.189178
C	-3.664913	2.286273	0.346426
H	-0.501104	0.637024	2.037632
H	-0.208995	-1.034061	2.437289
H	3.107248	3.548460	0.981409
H	0.716795	2.918788	-2.505617
H	3.150453	0.297246	2.120823
H	3.215167	1.960744	2.689830
H	1.767486	0.993628	2.947759
H	-1.265215	1.024408	-1.942774
H	0.068451	0.449778	-2.923851
H	-0.455146	-0.476726	-1.523632
H	2.263267	4.326047	-1.206663
H	3.151338	-0.461243	-0.375034
H	3.369817	-2.176436	0.007387
H	-4.662245	-0.023920	-0.485311
H	-4.241307	-2.590211	-0.625014
H	-3.399131	3.308041	0.607298
H	-4.587257	2.020855	0.868932
H	-3.838599	2.235494	-0.731142

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	1.791072
S2	C10	1.723698
S2	C20	1.707258
O3	C16	1.349084
O3	C21	1.417103
O4	C11	1.224203
N5	C6	1.426473
N5	C11	1.345676
N5	C7	1.465626
C6	C9	1.395462
C6	C8	1.402043
C7	H23	1.090141
C7	C10	1.491250
C7	H22	1.089237
C8	C12	1.387862
C8	C14	1.498729
C9	C13	1.396112
C9	C15	1.500119
C10	C16	1.369711
C11	C18	1.516548
C12	H24	1.082893
C12	C17	1.388361
C13	C17	1.382142
C13	H25	1.083402
C14	H28	1.091461
C14	H27	1.088998
C14	H26	1.092494
C15	H30	1.089979
C15	H29	1.091230
C15	H31	1.086064
C16	C19	1.426197
C17	H32	1.082335
C18	H33	1.085688
C18	H34	1.087350
C19	C20	1.360041
C19	H35	1.080316
C20	H36	1.079488
C21	H37	1.087522
C21	H38	1.092784
C21	H39	1.092656

Solvation input


CPCM Dielectric	-0.03528229Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1684.23317965	Eh
Nuclear Repulsion	2064.51323909	Eh
Electronic Energy	-3748.74641874	Eh
One Electron Energy	-6415.09725695	Eh
Two Electron Energy	2666.35083821	Eh
Potential Energy	-3363.45472477	Eh
Kinetic Energy	1679.22154512	Eh
Virial Ratio	2.00298450
Dispersion correction	-0.024328499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.90720	4.37739	-0.52981
y	19.37214	-16.56585	2.80629
z	4.86249	-4.78877	0.07372
μ [Debye]			7.26144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.23317965	Eh
Final Single Point Energy	-1684.25750815
CPCM Dielectric	-0.03528229	Eh
Nuclear Repulsion	2064.51323909	Eh
Dispersion correction	-0.024328499	Eh

Report data

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