thenylchlor_CONF64_gas

Title:	thenylchlor_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365790
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_CONF64_gas
Cl	3.808286	-0.820220	0.844624
S	-2.376363	1.299154	-0.447213
O	-2.640665	-1.638974	2.026356
O	0.671127	-2.070401	1.667124
N	0.618242	-0.032674	0.674894
C	1.035935	0.816464	-0.386833
C	-0.522855	0.408481	1.477935
C	1.774313	1.967083	-0.083880
C	0.662450	0.517616	-1.703470
C	-1.840502	0.235578	0.797989
C	1.136559	-1.275045	0.881146
C	2.144268	2.809690	-1.124683
C	1.056943	1.386746	-2.715138
C	2.158265	2.317309	1.323204
C	-0.114684	-0.716494	-2.065498
C	-2.775357	-0.733886	1.035881
C	1.790508	2.524014	-2.431707
C	2.397390	-1.629269	0.104888
C	-3.910864	-0.641563	0.178242
C	-3.819838	0.411172	-0.674208
C	-2.564181	-2.987999	1.613484
H	-0.362900	1.455974	1.738466
H	-0.528224	-0.157895	2.407092
H	2.722686	3.698512	-0.904579
H	0.774580	1.168631	-3.737852
H	3.082110	2.893905	1.336514
H	1.391806	2.932913	1.800199
H	2.309202	1.436815	1.943355
H	-0.718089	-1.098804	-1.245074
H	-0.790331	-0.509979	-2.894372
H	0.549389	-1.521654	-2.392228
H	2.086038	3.191107	-3.230773
H	2.552216	-2.701659	0.183901
H	2.373283	-1.338111	-0.941340
H	-4.758785	-1.310113	0.218829
H	-4.541438	0.721248	-1.413055
H	-2.396284	-3.583523	2.508036
H	-1.731449	-3.151846	0.926630
H	-3.491114	-3.324727	1.138092

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	1.786728
S2	C20	1.709871
S2	C10	1.723041
O3	C16	1.348468
O3	C21	1.412863
O4	C11	1.211189
N5	C11	1.361866
N5	C6	1.422240
N5	C7	1.463419
C6	C9	1.400833
C6	C8	1.400324
C7	H22	1.091194
C7	C10	1.492788
C7	H23	1.088184
C8	C14	1.499988
C8	C12	1.389289
C9	C13	1.390857
C9	C15	1.502674
C10	C16	1.367628
C11	C18	1.522415
C12	H24	1.083059
C12	C17	1.383860
C13	C17	1.382689
C13	H25	1.083165
C14	H28	1.087492
C14	H27	1.092681
C14	H26	1.089096
C15	H30	1.089119
C15	H29	1.087821
C15	H31	1.093631
C16	C19	1.425989
C17	H32	1.082062
C18	H33	1.086386
C18	H34	1.086254
C19	C20	1.357648
C19	H35	1.080545
C20	H36	1.078308
C21	H37	1.087686
C21	H39	1.094800
C21	H38	1.091814

Total SCF energy

	Value	Units
Total Energy	-1684.21577374	Eh
Nuclear Repulsion	2074.02095535	Eh
Electronic Energy	-3758.23672909	Eh
One Electron Energy	-6432.97680386	Eh
Two Electron Energy	2674.74007478	Eh
Potential Energy	-3363.49815227	Eh
Kinetic Energy	1679.28237853	Eh
Virial Ratio	2.00293780
Dispersion correction	-0.025036624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.30793	6.87423	-0.43370
y	-0.91094	1.27362	0.36268
z	-5.20363	3.94654	-1.25709
μ [Debye]			3.50354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21577374	Eh
Final Single Point Energy	-1684.24081037
Nuclear Repulsion	2074.02095535	Eh
Dispersion correction	-0.025036624	Eh

Report data

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