orbencarb_CONF5_gas

Title:	orbencarb_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367262
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
orbencarb_CONF5_gas
Cl	-2.705133	-1.817745	-0.692590
S	0.574397	-1.195827	0.300795
O	1.507939	1.096822	1.236500
N	2.898129	-0.001794	-0.167234
C	3.940565	0.999178	0.006207
C	3.179217	-1.113142	-1.056502
C	1.743986	0.152834	0.516981
C	3.816930	2.155838	-0.972317
C	3.844974	-2.289987	-0.359134
C	-0.790195	-0.560344	1.318187
C	-1.702019	0.357533	0.568461
C	-2.618548	-0.119022	-0.366116
C	-1.660654	1.731145	0.789320
C	-3.469821	0.730821	-1.052650
C	-2.504991	2.594501	0.110568
C	-3.411274	2.094007	-0.811088
H	3.913514	1.368823	1.030030
H	4.901978	0.496048	-0.119321
H	2.260585	-1.432454	-1.552170
H	3.822361	-0.736196	-1.855047
H	2.881510	2.691558	-0.818671
H	4.636953	2.861292	-0.833871
H	3.846667	1.811602	-2.007189
H	4.065907	-3.081799	-1.075423
H	4.784695	-1.994712	0.109478
H	3.197644	-2.705600	0.412180
H	-0.362918	-0.063407	2.186787
H	-1.316175	-1.449486	1.665904
H	-0.943134	2.120448	1.498524
H	-4.171958	0.326418	-1.768606
H	-2.452523	3.657904	0.301532
H	-4.075540	2.759844	-1.345669

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	C12	1.731976
S2	C7	1.798211
S2	C10	1.816875
O3	C7	1.210181
N4	C7	1.350595
N4	C5	1.455575
N4	C6	1.450828
C5	H18	1.092342
C5	H17	1.088845
C5	C8	1.520085
C6	C9	1.521354
C6	H20	1.092427
C6	H19	1.091573
C8	H21	1.088859
C8	H23	1.091028
C8	H22	1.090537
C9	H25	1.090807
C9	H26	1.089356
C9	H24	1.090343
C10	C11	1.495329
C10	H27	1.088108
C10	H28	1.090016
C11	C12	1.393041
C11	C13	1.391869
C12	C14	1.385001
C13	H29	1.081370
C13	C15	1.385277
C14	C16	1.385661
C14	H30	1.081264
C15	H31	1.081687
C15	C16	1.386107
C16	H32	1.081834

Total SCF energy

	Value	Units
Total Energy	-1455.38281685	Eh
Nuclear Repulsion	1347.98918046	Eh
Electronic Energy	-2803.37199732	Eh
One Electron Energy	-4674.75907915	Eh
Two Electron Energy	1871.38708184	Eh
Potential Energy	-2906.75377955	Eh
Kinetic Energy	1451.37096269	Eh
Virial Ratio	2.00276418
Dispersion correction	-0.014011101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.20467	-25.45456	0.75011
y	8.58923	-8.45104	0.13819
z	-2.05403	1.58325	-0.47078
μ [Debye]			2.27826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38281685	Eh
Final Single Point Energy	-1455.39682795
Nuclear Repulsion	1347.98918046	Eh
Dispersion correction	-0.014011101	Eh

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