prosulfocarb_CONF20_gas

Title:	prosulfocarb_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366092
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF20_gas
S	-0.221580	-1.742990	-0.065209
O	-0.417626	0.328228	-1.669863
N	-1.920099	0.326540	0.024765
C	-2.484913	1.599034	-0.403072
C	-2.486116	-0.264331	1.221224
C	-1.960694	2.794847	0.387981
C	-3.827864	-0.956974	0.997354
C	-0.886207	-0.186465	-0.681972
C	-0.453837	2.989524	0.304957
C	-3.780011	-2.097259	-0.006896
C	1.358720	-1.737773	-0.965784
C	2.341845	-0.753755	-0.406360
C	2.941059	-0.983639	0.829653
C	2.666261	0.404370	-1.103215
C	3.845282	-0.077623	1.357379
C	3.571643	1.314365	-0.575294
C	4.161920	1.078016	0.655622
H	-3.571503	1.540753	-0.301085
H	-2.275855	1.732224	-1.462815
H	-2.607169	0.527100	1.966011
H	-1.771616	-0.964914	1.655142
H	-2.471443	3.682651	0.004656
H	-2.264791	2.711672	1.435842
H	-4.167685	-1.328550	1.967640
H	-4.575605	-0.222412	0.685203
H	-0.153963	3.891374	0.838993
H	0.090087	2.155118	0.747802
H	-0.118623	3.082794	-0.727485
H	-3.076204	-2.872155	0.297898
H	-4.760237	-2.562102	-0.110968
H	-3.477203	-1.750959	-0.995101
H	1.723821	-2.761079	-0.861342
H	1.161389	-1.563695	-2.021750
H	2.690449	-1.878316	1.387987
H	2.199141	0.600844	-2.058446
H	4.303938	-0.272072	2.318176
H	3.811702	2.212790	-1.128802
H	4.866324	1.788571	1.067652

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.818904
S1	C8	1.801359
O2	C8	1.208472
N3	C8	1.353360
N3	C4	1.456468
N3	C5	1.449489
C4	H18	1.092921
C4	H19	1.088347
C4	C6	1.526610
C5	H21	1.090693
C5	C7	1.526486
C5	H20	1.093492
C6	C9	1.521647
C6	H23	1.094260
C6	H22	1.093617
C7	H25	1.093680
C7	H24	1.093161
C7	C10	1.520216
C9	H28	1.089497
C9	H27	1.090045
C9	H26	1.090162
C10	H31	1.090030
C10	H30	1.089841
C10	H29	1.090279
C11	H32	1.091495
C11	H33	1.088259
C11	C12	1.499260
C12	C14	1.390002
C12	C13	1.392707
C13	C15	1.384550
C13	H34	1.083969
C14	C16	1.387987
C14	H35	1.081328
C15	H36	1.082269
C15	C17	1.388605
C16	C17	1.385439
C16	H37	1.082205
C17	H38	1.082055

Total SCF energy

	Value	Units
Total Energy	-1074.40222963	Eh
Nuclear Repulsion	1382.31458058	Eh
Electronic Energy	-2456.71681021	Eh
One Electron Energy	-4212.89174471	Eh
Two Electron Energy	1756.17493449	Eh
Potential Energy	-2144.99194823	Eh
Kinetic Energy	1070.58971860	Eh
Virial Ratio	2.00356113
Dispersion correction	-0.018560040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.94613	13.31903	-0.62710
y	7.38569	-7.26655	0.11913
z	4.73322	-4.00797	0.72525
μ [Debye]			2.45576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40222963	Eh
Final Single Point Energy	-1074.42078967
Nuclear Repulsion	1382.31458058	Eh
Dispersion correction	-0.018560040	Eh

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