thenylchlor_CONF41_water

Title:	thenylchlor_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365760
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_CONF41_water
Cl	3.736912	-2.583110	-0.575732
S	-2.283285	1.658946	1.114080
O	-2.427471	-2.008844	-0.004545
O	1.336811	-2.490857	1.024067
N	0.639520	-0.385938	0.569834
C	0.838397	0.855413	-0.102638
C	-0.461474	-0.441673	1.538587
C	1.493835	1.887533	0.583189
C	0.325923	1.041882	-1.389252
C	-1.753597	0.028968	0.969979
C	1.471271	-1.438709	0.422221
C	1.609151	3.126137	-0.036477
C	0.465455	2.297994	-1.976592
C	2.064526	1.682026	1.954711
C	-0.350498	-0.044366	-2.171426
C	-2.656315	-0.704623	0.246649
C	1.090575	3.333543	-1.306025
C	2.607646	-1.211626	-0.564245
C	-3.782597	0.054768	-0.184348
C	-3.702287	1.351906	0.221490
C	-3.419534	-2.716163	-0.728725
H	-0.194051	0.145184	2.420413
H	-0.562902	-1.470357	1.877707
H	2.113041	3.933274	0.480914
H	0.071513	2.459973	-2.972891
H	1.299579	1.784553	2.727346
H	2.514090	0.696503	2.075609
H	2.831471	2.425997	2.164489
H	-0.412119	-0.988356	-1.637571
H	-1.365423	0.251242	-2.440520
H	0.184510	-0.227992	-3.104854
H	1.182898	4.304446	-1.775449
H	2.222944	-1.089570	-1.576495
H	3.173213	-0.315691	-0.311459
H	-4.611321	-0.332973	-0.758796
H	-4.419910	2.137345	0.040295
H	-4.376726	-2.726856	-0.201951
H	-3.063398	-3.738998	-0.826048
H	-3.566176	-2.300659	-1.728455

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	1.776610
S2	C10	1.719931
S2	C20	1.704276
O3	C16	1.347761
O3	C21	1.417366
O4	C11	1.219555
N5	C6	1.425736
N5	C11	1.349787
N5	C7	1.467575
C6	C9	1.397418
C6	C8	1.401866
C7	H23	1.087879
C7	C10	1.488086
C7	H22	1.092489
C8	C14	1.499665
C8	C12	1.389757
C9	C13	1.393648
C9	C15	1.499759
C10	C16	1.369767
C11	C18	1.521851
C12	H24	1.083083
C12	C17	1.386972
C13	C17	1.383039
C13	H25	1.083531
C14	H28	1.088900
C14	H26	1.092072
C14	H27	1.089945
C15	H31	1.091439
C15	H30	1.090811
C15	H29	1.086239
C16	C19	1.425112
C17	H32	1.082375
C18	H34	1.089250
C18	H33	1.089745
C19	H35	1.080332
C19	C20	1.361514
C20	H36	1.079226
C21	H37	1.092621
C21	H38	1.087426
C21	H39	1.092523

Solvation input


CPCM Dielectric	-0.03855059Eh
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	-1684.23301461	Eh
Nuclear Repulsion	2052.96743309	Eh
Electronic Energy	-3737.20044770	Eh
One Electron Energy	-6391.31336458	Eh
Two Electron Energy	2654.11291688	Eh
Potential Energy	-3363.45638887	Eh
Kinetic Energy	1679.22337426	Eh
Virial Ratio	2.00298331
Dispersion correction	-0.024387601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.21162	9.42530	-1.78632
y	8.06203	-5.71218	2.34985
z	-4.62391	3.34896	-1.27495
μ [Debye]			8.17268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.23301461	Eh
Final Single Point Energy	-1684.25740221
CPCM Dielectric	-0.03855059	Eh
Nuclear Repulsion	2052.96743309	Eh
Dispersion correction	-0.024387601	Eh

Report data

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