thenylchlor_CONF23_gas

Title:	thenylchlor_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365802
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_CONF23_gas
Cl	2.252472	-1.992402	-1.770026
S	-2.325542	1.649183	0.733815
O	-2.383393	-2.160740	0.343566
O	1.178921	-2.483649	1.445145
N	0.657802	-0.380699	0.765465
C	1.036744	0.808912	0.081137
C	-0.513422	-0.302438	1.639680
C	1.872942	1.717631	0.747536
C	0.553194	1.073423	-1.201237
C	-1.779796	0.032397	0.930822
C	1.428611	-1.506331	0.777173
C	2.223097	2.897489	0.107423
C	0.936108	2.266838	-1.812126
C	2.418591	1.411214	2.112217
C	-0.367751	0.152668	-1.943620
C	-2.645699	-0.843997	0.332865
C	1.757063	3.171485	-1.169433
C	2.668573	-1.490240	-0.107943
C	-3.757486	-0.200609	-0.280380
C	-3.703730	1.153069	-0.134668
C	-3.318242	-3.019940	-0.257651
H	-0.324660	0.437361	2.423647
H	-0.615436	-1.266992	2.133624
H	2.870471	3.604969	0.610526
H	0.575328	2.481741	-2.810717
H	1.636535	1.189564	2.837996
H	3.089769	0.550198	2.103061
H	2.988182	2.255519	2.497091
H	-1.367779	0.587387	-1.999468
H	-0.014183	0.007124	-2.964455
H	-0.454296	-0.825561	-1.482808
H	2.039292	4.092744	-1.662053
H	3.151885	-0.518363	-0.174790
H	3.368652	-2.221565	0.287697
H	-4.558038	-0.704408	-0.801556
H	-4.419125	1.875738	-0.492776
H	-2.941726	-4.031157	-0.124549
H	-3.423756	-2.827136	-1.330030
H	-4.304864	-2.950369	0.211165

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	1.785449
S2	C10	1.717745
S2	C20	1.702878
O3	C16	1.342658
O3	C21	1.404859
O4	C11	1.209827
N5	C11	1.364306
N5	C6	1.423754
N5	C7	1.463606
C6	C9	1.395804
C6	C8	1.403241
C7	C10	1.489395
C7	H22	1.094321
C7	H23	1.088463
C8	C12	1.387234
C8	C14	1.501326
C9	C13	1.394291
C9	C15	1.499020
C10	C16	1.369455
C11	C18	1.523547
C12	H24	1.082928
C12	C17	1.386587
C13	C17	1.380365
C13	H25	1.083296
C14	H26	1.089723
C14	H28	1.088767
C14	H27	1.091747
C15	H30	1.090091
C15	H29	1.091859
C15	H31	1.084790
C16	C19	1.423407
C17	H32	1.082149
C18	H34	1.086958
C18	H33	1.087476
C19	C20	1.362559
C19	H35	1.079964
C20	H36	1.078092
C21	H37	1.087217
C21	H38	1.094670
C21	H39	1.094555

Total SCF energy

	Value	Units
Total Energy	-1684.21647049	Eh
Nuclear Repulsion	2080.20169021	Eh
Electronic Energy	-3764.41816070	Eh
One Electron Energy	-6445.48957807	Eh
Two Electron Energy	2681.07141737	Eh
Potential Energy	-3363.50003560	Eh
Kinetic Energy	1679.28356511	Eh
Virial Ratio	2.00293751
Dispersion correction	-0.024937484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.46039	3.84493	-0.61546
y	4.55544	-3.52392	1.03152
z	1.82553	-2.16902	-0.34349
μ [Debye]			3.17552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.21647049	Eh
Final Single Point Energy	-1684.24140797
Nuclear Repulsion	2080.20169021	Eh
Dispersion correction	-0.024937484	Eh

Report data

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