prosulfocarb_CONF143_gas

Title:	prosulfocarb_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366112
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_CONF143_gas
S	-0.160100	-1.302969	-1.423437
O	-0.321582	1.330196	-1.384689
N	-2.136169	0.274611	-0.556792
C	-2.784790	1.554654	-0.304903
C	-2.848614	-0.931150	-0.179760
C	-2.281862	2.295256	0.930162
C	-2.898521	-1.183835	1.324106
C	-0.899314	0.305639	-1.100549
C	-2.996393	3.627800	1.101422
C	-1.529721	-1.330384	1.971184
C	1.526218	-0.776859	-1.857389
C	2.402071	-0.585457	-0.656075
C	3.014396	-1.681285	-0.054128
C	2.613900	0.679259	-0.116764
C	3.820382	-1.520795	1.060996
C	3.419642	0.841128	1.001066
C	4.024889	-0.255961	1.593940
H	-3.855039	1.357050	-0.204455
H	-2.666003	2.192413	-1.183082
H	-2.405171	-1.792653	-0.679428
H	-3.866236	-0.856536	-0.573482
H	-2.429500	1.678654	1.820031
H	-1.208203	2.461719	0.837758
H	-3.460822	-0.382848	1.812448
H	-3.484200	-2.093588	1.481743
H	-2.829091	4.279854	0.242908
H	-4.074505	3.496787	1.211517
H	-2.639928	4.154527	1.985983
H	-0.965991	-2.153889	1.533705
H	-0.927019	-0.430147	1.851714
H	-1.625482	-1.520266	3.040075
H	1.904408	-1.578947	-2.492681
H	1.458248	0.123472	-2.465146
H	2.857753	-2.672807	-0.462950
H	2.139765	1.538613	-0.570998
H	4.292201	-2.383466	1.513068
H	3.575917	1.831517	1.408296
H	4.655583	-0.127337	2.463750

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	1.819004
S1	C8	1.799532
O2	C8	1.210052
N3	C5	1.450376
N3	C4	1.456938
N3	C8	1.351460
C4	H18	1.092964
C4	C6	1.525390
C4	H19	1.091808
C5	C7	1.525763
C5	H20	1.090182
C5	H21	1.093681
C6	H22	1.092640
C6	C9	1.521696
C6	H23	1.090409
C7	H24	1.093728
C7	H25	1.093398
C7	C10	1.521118
C9	H28	1.089475
C9	H27	1.091609
C9	H26	1.090968
C10	H29	1.089651
C10	H31	1.089841
C10	H30	1.089931
C11	H32	1.090857
C11	C12	1.498969
C11	H33	1.088386
C12	C13	1.392164
C12	C14	1.391127
C13	H34	1.083877
C13	C15	1.385234
C14	C16	1.387431
C14	H35	1.081491
C15	C17	1.387681
C15	H36	1.082212
C16	C17	1.386156
C16	H37	1.082187
C17	H38	1.082076

Total SCF energy

	Value	Units
Total Energy	-1074.40323511	Eh
Nuclear Repulsion	1367.95000723	Eh
Electronic Energy	-2442.35324234	Eh
One Electron Energy	-4184.04217213	Eh
Two Electron Energy	1741.68892979	Eh
Potential Energy	-2144.98928843	Eh
Kinetic Energy	1070.58605333	Eh
Virial Ratio	2.00356551
Dispersion correction	-0.017837020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.53791	13.81648	-0.72143
y	6.50557	-6.87662	-0.37105
z	12.30520	-11.78314	0.52205
μ [Debye]			2.45211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40323511	Eh
Final Single Point Energy	-1074.42107212
Nuclear Repulsion	1367.95000723	Eh
Dispersion correction	-0.017837020	Eh

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